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NCID-ZINC01664141

MMsINC code: MMs02300466

Type: Ionized
Formula: C7H9O2-
SMILES:   O=C([O-])C1C2CC1CC2
InChI:   InChI=1/C7H10O2/c8-7(9)6-4-1-2-5(6)3-4/h4-6H,1-3H2,(H,8,9)/p-1/t4-,5+,6+

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=33.2182 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 125.147 g/mol  logS: -1.59931  SlogP: -0.2176  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.397337  Sterimol/B1: 2.75436  Sterimol/B2: 2.90501  Sterimol/B3: 3.91463
  Sterimol/B4: 4.28787  Sterimol/L: 8.41324 
 
 Surface and Volume Properties
  Accessible surface: 293.254  Positive charged surface: 90.1943  Negative charged surface: 94.8257  Volume: 123
  Hydrophobic surface: 208.461  Hydrophilic surface: 84.793
 
 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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MMs02300465
NCID-ZINC01664141