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FDA-ZINC06845860

 MMsINC code: MMs01727534
Type: Ionized
Formula: C18H33O2-
SMILES:   O=C([O-])CCCCCCC\C=C/CCCCCCCC
InChI:   InChI=1/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/p-1/b10-9-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.94672 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.46 g/mol  logS: -7.24684  SlogP: 4.7738  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0255217  Sterimol/B1: 2.97364  Sterimol/B2: 3.10278  Sterimol/B3: 3.88735
  Sterimol/B4: 8.01244  Sterimol/L: 22.3037 
 
 Surface and Volume Properties
  Accessible surface: 681.202  Positive charged surface: 519.662  Negative charged surface: 161.54  Volume: 332.5
  Hydrophobic surface: 541.749  Hydrophilic surface: 139.453
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  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: 0
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Parent related molecule:


MMs01727533
FDA-ZINC06845860