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PUBCHEM-ZINC03639139

 MMsINC code: MMs03030695
Type: Neutral
Formula: C14H21NO3
SMILES:   O1CCOc2c1cc(OCCNCCCC)cc2
InChI:   InChI=1/C14H21NO3/c1-2-3-6-15-7-8-16-12-4-5-13-14(11-12)18-10-9-17-13/h4-5,11,15H,2-3,6-10H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.2898 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.326 g/mol  logS: -2.496  SlogP: 2.2263  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0351441  Sterimol/B1: 2.41502  Sterimol/B2: 2.562  Sterimol/B3: 3.79962
  Sterimol/B4: 6.03517  Sterimol/L: 18.0582 
 
 Surface and Volume Properties
  Accessible surface: 529.206  Positive charged surface: 422.485  Negative charged surface: 106.72  Volume: 258
  Hydrophobic surface: 464.817  Hydrophilic surface: 64.389
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs03030696
PUBCHEM-ZINC03639139