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PUBCHEM-ZINC05242741

 MMsINC code: MMs03227050
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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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.193 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: 0.131594  Sterimol/B1: 2.11385  Sterimol/B2: 3.67206  Sterimol/B3: 4.20129
  Sterimol/B4: 8.07991  Sterimol/L: 14.6076 
 
 Surface and Volume Properties
  Accessible surface: 548.059  Positive charged surface: 354.493  Negative charged surface: 193.565  Volume: 326
  Hydrophobic surface: 419.995  Hydrophilic surface: 128.064
 
 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.