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PUBCHEM-ZINC03678355

 MMsINC code: MMs03039900
Type: Neutral
Formula: C14H21NO3
SMILES:   O(C)c1c(cc(cc1C)C(N)CC(OCC)=O)C
InChI:   InChI=1/C14H21NO3/c1-5-18-13(16)8-12(15)11-6-9(2)14(17-4)10(3)7-11/h6-7,12H,5,8,15H2,1-4H3/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.183 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.326 g/mol  logS: -2.03842  SlogP: 2.36054  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0935591  Sterimol/B1: 2.17918  Sterimol/B2: 4.52192  Sterimol/B3: 4.93848
  Sterimol/B4: 5.56035  Sterimol/L: 16.4078 
 
 Surface and Volume Properties
  Accessible surface: 515.93  Positive charged surface: 370.257  Negative charged surface: 145.673  Volume: 261.5
  Hydrophobic surface: 410.566  Hydrophilic surface: 105.364
 
 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


MMs03039901
PUBCHEM-ZINC03678355