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PUBCHEM-ZINC02001063

 MMsINC code: MMs02843360
Type: Ionized
Formula: C10H7O5-
SMILES:   O1C2C(C=CC(=O)C2)C(=O)C=C1C(=O)[O-]
InChI:   InChI=1/C10H8O5/c11-5-1-2-6-7(12)4-9(10(13)14)15-8(6)3-5/h1-2,4,6,8H,3H2,(H,13,14)/p-1/t6-,8+/m1/s1

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Potential Energy
Epot(MMFF94)=33.4141 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.161 g/mol  logS: -1.54366  SlogP: -1.2667  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0577007  Sterimol/B1: 2.89391  Sterimol/B2: 2.90945  Sterimol/B3: 3.32158
  Sterimol/B4: 5.30314  Sterimol/L: 11.7004 
 
 Surface and Volume Properties
  Accessible surface: 371.981  Positive charged surface: 168.155  Negative charged surface: 203.825  Volume: 172.75
  Hydrophobic surface: 167.656  Hydrophilic surface: 204.325
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs02843359
PUBCHEM-ZINC02001063