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ENAMINE-ZINC04508656

 MMsINC code: MMs01544283
Type: Ionized
Formula: C14H19O2-
SMILES:   O=C([O-])\C=C(\C)/C12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C14H20O2/c1-9(2-13(15)16)14-6-10-3-11(7-14)5-12(4-10)8-14/h2,10-12H,3-8H2,1H3,(H,15,16)/p-1/b9-2+/t10-,11+,12-,14-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.4015 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.304 g/mol  logS: -5.33472  SlogP: 1.899  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.253101  Sterimol/B1: 2.28931  Sterimol/B2: 3.74587  Sterimol/B3: 3.99323
  Sterimol/B4: 5.51864  Sterimol/L: 11.5004 
 
 Surface and Volume Properties
  Accessible surface: 414.522  Positive charged surface: 286.383  Negative charged surface: 128.139  Volume: 224.125
  Hydrophobic surface: 316.48  Hydrophilic surface: 98.042
 
 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: 1
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Parent related molecule:


MMs01544282
ENAMINE-ZINC04508656