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IFLAB-ZINC04031853

 MMsINC code: MMs02007631
Type: Neutral
Formula: C20H25NO4
SMILES:   O(C)c1ccc(cc1)C(=O)NC(C(O)=O)C12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C20H25NO4/c1-25-16-4-2-15(3-5-16)18(22)21-17(19(23)24)20-9-12-6-13(10-20)8-14(7-12)11-20/h2-5,12-14,17H,6-11H2,1H3,(H,21,22)(H,23,24)/t12-,13+,14-,17-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.3454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.423 g/mol  logS: -5.29495  SlogP: 3.0946  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0933623  Sterimol/B1: 2.79959  Sterimol/B2: 3.15038  Sterimol/B3: 4.33124
  Sterimol/B4: 6.87611  Sterimol/L: 16.1295 
 
 Surface and Volume Properties
  Accessible surface: 572.29  Positive charged surface: 404.671  Negative charged surface: 167.619  Volume: 326.75
  Hydrophobic surface: 461.888  Hydrophilic surface: 110.402
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02007632
IFLAB-ZINC04031853