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PUBCHEM-ZINC05242743

 MMsINC code: MMs03227051
Type: Neutral
Formula: C20H25NO3
SMILES:   o1nc2c(C(C(C(=O)C)C(O)(C2)C)c2ccc(cc2)C(C)C)c1C
InChI:   InChI=1/C20H25NO3/c1-11(2)14-6-8-15(9-7-14)18-17-13(4)24-21-16(17)10-20(5,23)19(18)12(3)22/h6-9,11,18-19,23H,10H2,1-5H3/t18-,19-,20+/m1/s1

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Potential Energy
Epot(MMFF94)=117.246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.424 g/mol  logS: -4.08312  SlogP: 3.75059  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146919  Sterimol/B1: 2.13556  Sterimol/B2: 3.71544  Sterimol/B3: 4.36281
  Sterimol/B4: 8.22417  Sterimol/L: 14.2213 
 
 Surface and Volume Properties
  Accessible surface: 550.18  Positive charged surface: 358.475  Negative charged surface: 191.705  Volume: 324.25
  Hydrophobic surface: 421.379  Hydrophilic surface: 128.801
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.