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NCID-ZINC05369236

MMsINC code: MMs02455366

Type: Ionized
Formula: C9H11O2-
SMILES:   O=C([O-])\C=C\C=1CCCCC=1
InChI:   InChI=1/C9H12O2/c10-9(11)7-6-8-4-2-1-3-5-8/h4,6-7H,1-3,5H2,(H,10,11)/p-1/b7-6+

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=2.6082 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 151.185 g/mol  logS: -2.43808  SlogP: 0.7929  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0557765  Sterimol/B1: 2.57162  Sterimol/B2: 3.27516  Sterimol/B3: 3.54923
  Sterimol/B4: 4.0543  Sterimol/L: 11.8413 
 
 Surface and Volume Properties
  Accessible surface: 348.547  Positive charged surface: 207.728  Negative charged surface: 140.819  Volume: 156.5
  Hydrophobic surface: 227.929  Hydrophilic surface: 120.618
 
 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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MMs02455365
NCID-ZINC05369236