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ENAMINE-ZINC00133272

 MMsINC code: MMs01224983
Type: Neutral
Formula: C12H10O5
SMILES:   O1c2cc(OC(C(O)=O)C)ccc2C=CC1=O
InChI:   InChI=1/C12H10O5/c1-7(12(14)15)16-9-4-2-8-3-5-11(13)17-10(8)6-9/h2-7H,1H3,(H,14,15)/t7-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.3396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.207 g/mol  logS: -3.14443  SlogP: 1.4707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0522501  Sterimol/B1: 2.21444  Sterimol/B2: 3.82642  Sterimol/B3: 3.98803
  Sterimol/B4: 5.39776  Sterimol/L: 13.7945 
 
 Surface and Volume Properties
  Accessible surface: 426.492  Positive charged surface: 229.337  Negative charged surface: 197.155  Volume: 205.625
  Hydrophobic surface: 240.033  Hydrophilic surface: 186.459
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01224984
ENAMINE-ZINC00133272