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ASINEX-ZINC04092848

 MMsINC code: MMs00302699
Type: Neutral
Formula: C14H19NO5
SMILES:   O1C(C)C(O)C(O)C(O)C1Nc1ccc(cc1)C(=O)C
InChI:   InChI=1/C14H19NO5/c1-7(16)9-3-5-10(6-4-9)15-14-13(19)12(18)11(17)8(2)20-14/h3-6,8,11-15,17-19H,1-2H3/t8-,11+,12-,13-,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.587 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.308 g/mol  logS: -1.38541  SlogP: 0.1286  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0617216  Sterimol/B1: 2.23309  Sterimol/B2: 3.36641  Sterimol/B3: 3.77914
  Sterimol/B4: 6.69059  Sterimol/L: 14.7305 
 
 Surface and Volume Properties
  Accessible surface: 494.109  Positive charged surface: 313.094  Negative charged surface: 181.015  Volume: 260.125
  Hydrophobic surface: 290.394  Hydrophilic surface: 203.715
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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: no related molecules available.