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ENAMINE-ZINC04994554

 MMsINC code: MMs01573288
Type: Neutral
Formula: C21H26ClNO4
SMILES:   ClC12CC3(CC(C1)CC(C3)C2)C(OCC(=O)NCc1cc(OC)ccc1)=O
InChI:   InChI=1/C21H26ClNO4/c1-26-17-4-2-3-14(6-17)11-23-18(24)12-27-19(25)20-7-15-5-16(8-20)10-21(22,9-15)13-20/h2-4,6,15-16H,5,7-13H2,1H3,(H,23,24)/t15-,16+,20+,21-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.0045 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.895 g/mol  logS: -4.50913  SlogP: 4.1187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0450326  Sterimol/B1: 2.43955  Sterimol/B2: 3.83905  Sterimol/B3: 3.91506
  Sterimol/B4: 6.86504  Sterimol/L: 19.7957 
 
 Surface and Volume Properties
  Accessible surface: 660.327  Positive charged surface: 450.247  Negative charged surface: 210.08  Volume: 363.125
  Hydrophobic surface: 511.651  Hydrophilic surface: 148.676
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.