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CHEMDIV-ZINC01595469

 MMsINC code: MMs00867382
Type: Neutral
Formula: C23H28N2O5
SMILES:   O(C)c1c(OC)c2C=3C(=CC(=O)C(NCC)=CC=3)C(NC(=O)C)CCc2cc1OC
InChI:   InChI=1/C23H28N2O5/c1-6-24-18-10-8-15-16(12-19(18)27)17(25-13(2)26)9-7-14-11-20(28-3)22(29-4)23(30-5)21(14)15/h8,10-12,17H,6-7,9H2,1-5H3,(H,24,27)(H,25,26)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=171.555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.486 g/mol  logS: -4.25168  SlogP: 2.54917  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.181553  Sterimol/B1: 3.26386  Sterimol/B2: 3.8721  Sterimol/B3: 5.50469
  Sterimol/B4: 9.85351  Sterimol/L: 17.0894 
 
 Surface and Volume Properties
  Accessible surface: 680.244  Positive charged surface: 527.628  Negative charged surface: 152.616  Volume: 396.5
  Hydrophobic surface: 549.869  Hydrophilic surface: 130.375
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.