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NCID-ZINC04410611

 MMsINC code: MMs02385585
Type: Neutral
Formula: C18H32O4
SMILES:   O1C(C(=O)CCCCCC)C1CCCCCCCCC(O)=O
InChI:   InChI=1/C18H32O4/c1-2-3-4-9-12-15(19)18-16(22-18)13-10-7-5-6-8-11-14-17(20)21/h16,18H,2-14H2,1H3,(H,20,21)/t16-,18+/m1/s1

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Potential Energy
Epot(MMFF94)=14.9781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.45 g/mol  logS: -5.02733  SlogP: 4.4987  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0250563  Sterimol/B1: 2.30531  Sterimol/B2: 3.06404  Sterimol/B3: 3.32546
  Sterimol/B4: 10.3872  Sterimol/L: 20.2908 
 
 Surface and Volume Properties
  Accessible surface: 678.046  Positive charged surface: 504.59  Negative charged surface: 173.456  Volume: 337.125
  Hydrophobic surface: 501.995  Hydrophilic surface: 176.051
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02385586
NCID-ZINC04410611