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NCID-ZINC05850320

 MMsINC code: MMs02507719
Type: Neutral
Formula: C27H35NO6
SMILES:   O1C(CCC1C(OC(=O)C)(C)C)(C(O)COc1ccc(cc1)CCNC(=O)c1ccccc1)C
InChI:   InChI=1/C27H35NO6/c1-19(29)33-26(2,3)24-14-16-27(4,34-24)23(30)18-32-22-12-10-20(11-13-22)15-17-28-25(31)21-8-6-5-7-9-21/h5-13,23-24,30H,14-18H2,1-4H3,(H,28,31)/t23-,24+,27-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.854 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 469.578 g/mol  logS: -5.3004  SlogP: 3.67817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0379805  Sterimol/B1: 2.39745  Sterimol/B2: 3.99633  Sterimol/B3: 4.48819
  Sterimol/B4: 7.35691  Sterimol/L: 25.6739 
 
 Surface and Volume Properties
  Accessible surface: 822.508  Positive charged surface: 511.243  Negative charged surface: 311.265  Volume: 465.375
  Hydrophobic surface: 675.526  Hydrophilic surface: 146.982
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.