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ALFAAESAR-ZINC01297855

 MMsINC code: MMs00021220
Type: Ionized
Formula: C8H9O2-
SMILES:   O=C([O-])C1C2CC(C1)C=C2
InChI:   InChI=1/C8H10O2/c9-8(10)7-4-5-1-2-6(7)3-5/h1-2,5-7H,3-4H2,(H,9,10)/p-1/t5-,6+,7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.2865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 137.158 g/mol  logS: -0.95021  SlogP: -0.0515  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.525016  Sterimol/B1: 2.30437  Sterimol/B2: 3.79122  Sterimol/B3: 3.90959
  Sterimol/B4: 4.7087  Sterimol/L: 8.27543 
 
 Surface and Volume Properties
  Accessible surface: 301.157  Positive charged surface: 189.365  Negative charged surface: 111.792  Volume: 134
  Hydrophobic surface: 192.939  Hydrophilic surface: 108.218
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 0
  Chiral centers: 3
 
 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:


MMs00021219
ALFAAESAR-ZINC01297855