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NCID-ZINC05706987

 MMsINC code: MMs02487813
Type: Neutral
Formula: C28H35N3O7
SMILES:   O(Cc1ccccc1)C(=O)NC(CCCCNC(OCc1ccccc1)=O)C(=O)N1CCCC1C(OC)=O
InChI:   InChI=1/C28H35N3O7/c1-36-26(33)24-16-10-18-31(24)25(32)23(30-28(35)38-20-22-13-6-3-7-14-22)15-8-9-17-29-27(34)37-19-21-11-4-2-5-12-21/h2-7,11-14,23-24H,8-10,15-20H2,1H3,(H,29,34)(H,30,35)/t23-,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.3274 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 525.602 g/mol  logS: -5.25756  SlogP: 4.0749  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0701401  Sterimol/B1: 1.969  Sterimol/B2: 2.31241  Sterimol/B3: 7.66522
  Sterimol/B4: 14.8851  Sterimol/L: 22.0583 
 
 Surface and Volume Properties
  Accessible surface: 937.989  Positive charged surface: 638.143  Negative charged surface: 299.845  Volume: 507.75
  Hydrophobic surface: 765.23  Hydrophilic surface: 172.759
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.