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PUBCHEM-ZINC06091262

 MMsINC code: MMs03537246
Type: Neutral
Formula: C9H10O5
SMILES:   Oc1c(O)cc(cc1O)CCC(O)=O
InChI:   InChI=1/C9H10O5/c10-6-3-5(1-2-8(12)13)4-7(11)9(6)14/h3-4,10-11,14H,1-2H2,(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.346 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.174 g/mol  logS: -0.21182  SlogP: 0.82057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0740685  Sterimol/B1: 2.8207  Sterimol/B2: 2.86959  Sterimol/B3: 3.12419
  Sterimol/B4: 5.3996  Sterimol/L: 12.7077 
 
 Surface and Volume Properties
  Accessible surface: 388.512  Positive charged surface: 247.102  Negative charged surface: 141.41  Volume: 171.75
  Hydrophobic surface: 145.442  Hydrophilic surface: 243.07
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  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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Ions/Tautomers related molecules


MMs03537247
PUBCHEM-ZINC06091262