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NANOSIN-ZINC02022831

 MMsINC code: MMs02201222
Type: Ionized
Formula: C18H33O2-
SMILES:   O=C([O-])CCC(CCCC1CCC(CC1)CCCC)C
InChI:   InChI=1/C18H34O2/c1-3-4-7-16-10-12-17(13-11-16)8-5-6-15(2)9-14-18(19)20/h15-17H,3-14H2,1-2H3,(H,19,20)/p-1/t15-,16-,17+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.2864 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.46 g/mol  logS: -7.68222  SlogP: 4.3195  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.065752  Sterimol/B1: 2.62615  Sterimol/B2: 2.9477  Sterimol/B3: 4.41134
  Sterimol/B4: 7.75548  Sterimol/L: 18.2561 
 
 Surface and Volume Properties
  Accessible surface: 610.803  Positive charged surface: 460.526  Negative charged surface: 150.277  Volume: 324.75
  Hydrophobic surface: 474.372  Hydrophilic surface: 136.431
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs02201221
NANOSIN-ZINC02022831