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NCID-ZINC01691692

 MMsINC code: MMs02323704
Type: Ionized
Formula: C10H13O2-
SMILES:   O=C([O-])C(CC=C)C1CCC=C1
InChI:   InChI=1/C10H14O2/c1-2-5-9(10(11)12)8-6-3-4-7-8/h2-3,6,8-9H,1,4-5,7H2,(H,11,12)/p-1/t8-,9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.4211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.212 g/mol  logS: -1.73009  SlogP: 0.8948  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106875  Sterimol/B1: 2.95373  Sterimol/B2: 3.12658  Sterimol/B3: 3.2386
  Sterimol/B4: 4.83928  Sterimol/L: 11.852 
 
 Surface and Volume Properties
  Accessible surface: 374.959  Positive charged surface: 217.309  Negative charged surface: 157.65  Volume: 174.5
  Hydrophobic surface: 228.673  Hydrophilic surface: 146.286
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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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Parent related molecule:


MMs02323703
NCID-ZINC01691692