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PUBCHEM-ZINC02009213

 MMsINC code: MMs02848141
Type: Neutral
Formula: C15H23NO3
SMILES:   O(CC)c1ccc(cc1)C(OCCNCC(C)C)=O
InChI:   InChI=1/C15H23NO3/c1-4-18-14-7-5-13(6-8-14)15(17)19-10-9-16-11-12(2)3/h5-8,12,16H,4,9-11H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.9232 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.353 g/mol  logS: -2.64189  SlogP: 2.4877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0453417  Sterimol/B1: 2.56311  Sterimol/B2: 3.39533  Sterimol/B3: 3.87639
  Sterimol/B4: 7.49508  Sterimol/L: 16.9832 
 
 Surface and Volume Properties
  Accessible surface: 573.9  Positive charged surface: 414.38  Negative charged surface: 159.52  Volume: 282.5
  Hydrophobic surface: 459.201  Hydrophilic surface: 114.699
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02848142
PUBCHEM-ZINC02009213