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NCID-ZINC05182161

 MMsINC code: MMs02446722
Type: Ionized
Formula: C13H18O4-2
SMILES:   O=C([O-])C1(CCC2(CC1)CCCCC2)C(=O)[O-]
InChI:   InChI=1/C13H20O4/c14-10(15)13(11(16)17)8-6-12(7-9-13)4-2-1-3-5-12/h1-9H2,(H,14,15)(H,16,17)/p-2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.4819 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.283 g/mol  logS: -4.30626  SlogP: -0.0029  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.228199  Sterimol/B1: 3.59075  Sterimol/B2: 3.67845  Sterimol/B3: 3.80443
  Sterimol/B4: 4.42625  Sterimol/L: 12.0183 
 
 Surface and Volume Properties
  Accessible surface: 416.348  Positive charged surface: 253.404  Negative charged surface: 162.943  Volume: 227.625
  Hydrophobic surface: 275.082  Hydrophilic surface: 141.266
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 4  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs02446721
NCID-ZINC05182161