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PUBCHEM-ZINC05819972

 MMsINC code: MMs03399034
Type: Neutral
Formula: C20H30O3
SMILES:   O1C(CCCC(O)=O)C1\C=C/C=C\C=C\C\C=C\CCCCC
InChI:   InChI=1/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-19(23-18)16-14-17-20(21)22/h6-7,9-13,15,18-19H,2-5,8,14,16-17H2,1H3,(H,21,22)/b7-6+,10-9+,12-11-,15-13-/t18-,19-/m0/s1

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Potential Energy
Epot(MMFF94)=34.1525 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.457 g/mol  logS: -6.64436  SlogP: 5.2039  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0234702  Sterimol/B1: 3.14996  Sterimol/B2: 3.36577  Sterimol/B3: 3.59729
  Sterimol/B4: 7.59373  Sterimol/L: 22.5169 
 
 Surface and Volume Properties
  Accessible surface: 713.994  Positive charged surface: 486.76  Negative charged surface: 227.234  Volume: 354
  Hydrophobic surface: 540.093  Hydrophilic surface: 173.901
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03399035
PUBCHEM-ZINC05819972