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ENAMINE-ZINC06859505

 MMsINC code: MMs01707100
Type: Neutral
Formula: C20H25NO4
SMILES:   O1c2c(OCC1CNC(=O)C13CC4(O)CC(C1)CC(C3)C4)cccc2
InChI:   InChI=1/C20H25NO4/c22-18(19-6-13-5-14(7-19)9-20(23,8-13)12-19)21-10-15-11-24-16-3-1-2-4-17(16)25-15/h1-4,13-15,23H,5-12H2,(H,21,22)/t13-,14+,15-,19+,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.7465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.423 g/mol  logS: -3.3588  SlogP: 2.2739  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.067416  Sterimol/B1: 3.29034  Sterimol/B2: 3.79205  Sterimol/B3: 4.07233
  Sterimol/B4: 6.33985  Sterimol/L: 16.9982 
 
 Surface and Volume Properties
  Accessible surface: 587.455  Positive charged surface: 415.309  Negative charged surface: 172.146  Volume: 325
  Hydrophobic surface: 500.875  Hydrophilic surface: 86.58
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 1
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Ions/Tautomers related molecules: no related molecules available.