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ENAMINE-ZINC03416432

 MMsINC code: MMs01429163
Type: Neutral
Formula: C21H24N2O5
SMILES:   OC12CC3(CC(C1)CC(C3)C2)C(OCC(=O)N1CC(=O)Nc2c1cccc2)=O
InChI:   InChI=1/C21H24N2O5/c24-17-10-23(16-4-2-1-3-15(16)22-17)18(25)11-28-19(26)20-6-13-5-14(7-20)9-21(27,8-13)12-20/h1-4,13-14,27H,5-12H2,(H,22,24)/t13-,14+,20+,21-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.147 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.432 g/mol  logS: -3.79183  SlogP: 1.8462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.05177  Sterimol/B1: 3.03092  Sterimol/B2: 3.76947  Sterimol/B3: 3.82756
  Sterimol/B4: 7.33327  Sterimol/L: 17.658 
 
 Surface and Volume Properties
  Accessible surface: 615.835  Positive charged surface: 414.581  Negative charged surface: 201.253  Volume: 345.75
  Hydrophobic surface: 443.104  Hydrophilic surface: 172.731
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.