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CHEMBRIDGE-ZINC04957842

 MMsINC code: MMs00815683
Type: Neutral
Formula: C21H27NO4
SMILES:   O(C)c1ccc(cc1)C(=O)NC(C(OC)=O)C12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C21H27NO4/c1-25-17-5-3-16(4-6-17)19(23)22-18(20(24)26-2)21-10-13-7-14(11-21)9-15(8-13)12-21/h3-6,13-15,18H,7-12H2,1-2H3,(H,22,23)/t13-,14+,15-,18-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.938 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.45 g/mol  logS: -5.70728  SlogP: 3.183  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10856  Sterimol/B1: 2.91567  Sterimol/B2: 3.53372  Sterimol/B3: 4.79
  Sterimol/B4: 7.81213  Sterimol/L: 16.2225 
 
 Surface and Volume Properties
  Accessible surface: 598.501  Positive charged surface: 445.49  Negative charged surface: 153.011  Volume: 347.125
  Hydrophobic surface: 537.443  Hydrophilic surface: 61.058
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.