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NCID-ZINC04410606

 MMsINC code: MMs02385580
Type: Ionized
Formula: C18H31O4-
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)/p-1/t16-,18+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.4676 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.442 g/mol  logS: -5.28778  SlogP: 3.164  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0293977  Sterimol/B1: 2.23172  Sterimol/B2: 3.06057  Sterimol/B3: 3.75414
  Sterimol/B4: 10.6291  Sterimol/L: 19.1467 
 
 Surface and Volume Properties
  Accessible surface: 683.862  Positive charged surface: 493.196  Negative charged surface: 190.666  Volume: 337
  Hydrophobic surface: 506.818  Hydrophilic surface: 177.044
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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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MMs02385579
NCID-ZINC04410606