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CHEMBRIDGE-ZINC02824817

 MMsINC code: MMs00720610
Type: Neutral
Formula: C15H23NO3
SMILES:   O(CCCNC(CC)C)c1ccc(cc1)C(OC)=O
InChI:   InChI=1/C15H23NO3/c1-4-12(2)16-10-5-11-19-14-8-6-13(7-9-14)15(17)18-3/h6-9,12,16H,4-5,10-11H2,1-3H3/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.8915 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.353 g/mol  logS: -2.64189  SlogP: 2.6302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0376622  Sterimol/B1: 2.23873  Sterimol/B2: 3.88525  Sterimol/B3: 4.63944
  Sterimol/B4: 5.3231  Sterimol/L: 18.4851 
 
 Surface and Volume Properties
  Accessible surface: 572.826  Positive charged surface: 420.559  Negative charged surface: 152.267  Volume: 279.75
  Hydrophobic surface: 469.861  Hydrophilic surface: 102.965
 
 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


MMs00720611
CHEMBRIDGE-ZINC02824817