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PUBCHEM-ZINC05132145

 MMsINC code: MMs03207109
Type: Neutral
Formula: C21H32O4
SMILES:   OC1(\C=C/C(=C/C=C/C(=C/C(OC)=O)/C)/C)C(CCCC1(O)C)(C)C
InChI:   InChI=1/C21H32O4/c1-16(9-7-10-17(2)15-18(22)25-6)11-14-21(24)19(3,4)12-8-13-20(21,5)23/h7,9-11,14-15,23-24H,8,12-13H2,1-6H3/b10-7+,14-11-,16-9-,17-15-/t20-,21+/m1/s1

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Potential Energy
Epot(MMFF94)=202.749 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.483 g/mol  logS: -5.21818  SlogP: 3.8566  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14265  Sterimol/B1: 2.32615  Sterimol/B2: 3.87724  Sterimol/B3: 4.83949
  Sterimol/B4: 7.94593  Sterimol/L: 16.9203 
 
 Surface and Volume Properties
  Accessible surface: 596.243  Positive charged surface: 419.115  Negative charged surface: 177.128  Volume: 359.875
  Hydrophobic surface: 494.839  Hydrophilic surface: 101.404
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.