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PUBCHEM-ZINC06501371

 MMsINC code: MMs03770671
Type: Neutral
Formula: C14H14O5
SMILES:   O1c2c(cc(OC(C(O)=O)C)c(c2)C)C(=CC1=O)C
InChI:   InChI=1/C14H14O5/c1-7-5-13(15)19-12-4-8(2)11(6-10(7)12)18-9(3)14(16)17/h4-6,9H,1-3H3,(H,16,17)/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.2978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.261 g/mol  logS: -3.6353  SlogP: 2.16922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0649275  Sterimol/B1: 2.29482  Sterimol/B2: 2.74542  Sterimol/B3: 3.33984
  Sterimol/B4: 8.15409  Sterimol/L: 14.0205 
 
 Surface and Volume Properties
  Accessible surface: 464.463  Positive charged surface: 267.447  Negative charged surface: 197.015  Volume: 239.75
  Hydrophobic surface: 288.52  Hydrophilic surface: 175.943
 
 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


MMs03770672
PUBCHEM-ZINC06501371