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PUBCHEM-ZINC01204694

 MMsINC code: MMs02787421
Type: Neutral
Formula: C13H17NO6
SMILES:   O1C(C)C(O)C(O)C(O)C1Nc1ccc(cc1)C(O)=O
InChI:   InChI=1/C13H17NO6/c1-6-9(15)10(16)11(17)12(20-6)14-8-4-2-7(3-5-8)13(18)19/h2-6,9-12,14-17H,1H3,(H,18,19)/t6-,9+,10+,11+,12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.448 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.28 g/mol  logS: -1.04254  SlogP: -0.3758  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0853477  Sterimol/B1: 2.18681  Sterimol/B2: 2.44185  Sterimol/B3: 4.44912
  Sterimol/B4: 6.32801  Sterimol/L: 14.7128 
 
 Surface and Volume Properties
  Accessible surface: 492.691  Positive charged surface: 317.405  Negative charged surface: 175.286  Volume: 250.75
  Hydrophobic surface: 251.04  Hydrophilic surface: 241.651
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs02787422
PUBCHEM-ZINC01204694