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PUBCHEM-ZINC02013603

 MMsINC code: MMs02850654
Type: Neutral
Formula: C13H19NO3
SMILES:   O(CC)c1ccc(cc1)C(OCCNCC)=O
InChI:   InChI=1/C13H19NO3/c1-3-14-9-10-17-13(15)11-5-7-12(8-6-11)16-4-2/h5-8,14H,3-4,9-10H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.6464 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.299 g/mol  logS: -2.23835  SlogP: 1.8516  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0327265  Sterimol/B1: 2.25028  Sterimol/B2: 2.45025  Sterimol/B3: 4.04162
  Sterimol/B4: 7.43023  Sterimol/L: 15.8264 
 
 Surface and Volume Properties
  Accessible surface: 522.681  Positive charged surface: 381.012  Negative charged surface: 141.669  Volume: 246.5
  Hydrophobic surface: 415.495  Hydrophilic surface: 107.186
 
 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


MMs02850655
PUBCHEM-ZINC02013603