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NCID-ZINC04557361

 MMsINC code: MMs02391301
Type: Ionized
Formula: C9H9O4-
SMILES:   OC(=O)C=1C2CC(CC2)C=1C(=O)[O-]
InChI:   InChI=1/C9H10O4/c10-8(11)6-4-1-2-5(3-4)7(6)9(12)13/h4-5H,1-3H2,(H,10,11)(H,12,13)/p-1/t4-,5+

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Potential Energy
Epot(MMFF94)=28.0646 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.167 g/mol  logS: -1.72397  SlogP: -0.4526  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.335387  Sterimol/B1: 2.26556  Sterimol/B2: 2.60851  Sterimol/B3: 4.54722
  Sterimol/B4: 6.50677  Sterimol/L: 9.27894 
 
 Surface and Volume Properties
  Accessible surface: 345.208  Positive charged surface: 200.943  Negative charged surface: 144.264  Volume: 157.875
  Hydrophobic surface: 174.695  Hydrophilic surface: 170.513
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs02391300
NCID-ZINC04557361