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PUBCHEM-ZINC05159411

 MMsINC code: MMs03215252
Type: Neutral
Formula: C21H28O4
SMILES:   OC1CC2C(C3CC=C(C(=O)C)C13C)=CCC1=CC(O)C(O)CC12C
InChI:   InChI=1/C21H28O4/c1-11(22)14-6-7-15-13-5-4-12-8-17(23)18(24)10-20(12,2)16(13)9-19(25)21(14,15)3/h5-6,8,15-19,23-25H,4,7,9-10H2,1-3H3/t15-,16-,17+,18+,19+,20-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=157.38 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.451 g/mol  logS: -2.00041  SlogP: 2.2971  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.093908  Sterimol/B1: 2.89848  Sterimol/B2: 4.26415  Sterimol/B3: 4.32641
  Sterimol/B4: 5.05808  Sterimol/L: 16.1286 
 
 Surface and Volume Properties
  Accessible surface: 542.226  Positive charged surface: 388.439  Negative charged surface: 153.787  Volume: 336.875
  Hydrophobic surface: 327.576  Hydrophilic surface: 214.65
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.