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NCID-ZINC01761054

 MMsINC code: MMs02367318
Type: Ionized
Formula: C18H31O4-
SMILES:   O1C2(CCCCCCC(=O)[O-])C1(CCC2O)CCCCCC
InChI:   InChI=1/C18H32O4/c1-2-3-4-8-12-17-14-11-15(19)18(17,22-17)13-9-6-5-7-10-16(20)21/h15,19H,2-14H2,1H3,(H,20,21)/p-1/t15-,17+,18-/m0/s1

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Potential Energy
Epot(MMFF94)=24.7579 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.442 g/mol  logS: -4.59568  SlogP: 2.7098  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0268648  Sterimol/B1: 2.61799  Sterimol/B2: 3.08869  Sterimol/B3: 3.46701
  Sterimol/B4: 8.67495  Sterimol/L: 20.8374 
 
 Surface and Volume Properties
  Accessible surface: 645.674  Positive charged surface: 468.995  Negative charged surface: 176.679  Volume: 330.875
  Hydrophobic surface: 475.369  Hydrophilic surface: 170.305
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs02367317
NCID-ZINC01761054