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IBS-ZINC02319922

 MMsINC code: MMs01831487
Type: Neutral
Formula: C15H21NO4
SMILES:   O(C(=O)C(NCCC(OCC)=O)c1ccccc1)CC
InChI:   InChI=1/C15H21NO4/c1-3-19-13(17)10-11-16-14(15(18)20-4-2)12-8-6-5-7-9-12/h5-9,14,16H,3-4,10-11H2,1-2H3/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.4043 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.336 g/mol  logS: -2.47806  SlogP: 1.9291  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0580424  Sterimol/B1: 3.27408  Sterimol/B2: 3.92815  Sterimol/B3: 5.29765
  Sterimol/B4: 5.98306  Sterimol/L: 16.3518 
 
 Surface and Volume Properties
  Accessible surface: 583.682  Positive charged surface: 401.465  Negative charged surface: 182.217  Volume: 279.625
  Hydrophobic surface: 462.021  Hydrophilic surface: 121.661
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.