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ENAMINE-ZINC05044121

 MMsINC code: MMs01578398
Type: Neutral
Formula: C21H25NO6
SMILES:   OC12CC3(CC(C1)CC(C3)C2)C(OCC(=O)Nc1ccc(cc1)C(OC)=O)=O
InChI:   InChI=1/C21H25NO6/c1-27-18(24)15-2-4-16(5-3-15)22-17(23)11-28-19(25)20-7-13-6-14(8-20)10-21(26,9-13)12-20/h2-5,13-14,26H,6-12H2,1H3,(H,22,23)/t13-,14+,20+,21-

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Potential Energy
Epot(MMFF94)=99.1188 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.432 g/mol  logS: -3.92862  SlogP: 2.2862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0360652  Sterimol/B1: 3.15379  Sterimol/B2: 3.54583  Sterimol/B3: 4.03341
  Sterimol/B4: 5.49139  Sterimol/L: 21.3151 
 
 Surface and Volume Properties
  Accessible surface: 647.911  Positive charged surface: 467.379  Negative charged surface: 180.532  Volume: 353.25
  Hydrophobic surface: 495.942  Hydrophilic surface: 151.969
 
 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.