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PUBCHEM-ZINC03631762

 MMsINC code: MMs03027827
Type: Neutral
Formula: C14H17NO3
SMILES:   O(C)c1cc2CCN(C3CCC(=O)c(c23)c1O)C
InChI:   InChI=1/C14H17NO3/c1-15-6-5-8-7-11(18-2)14(17)13-10(16)4-3-9(15)12(8)13/h7,9,17H,3-6H2,1-2H3/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.7108 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.294 g/mol  logS: -1.66607  SlogP: 2.00177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0711415  Sterimol/B1: 2.98047  Sterimol/B2: 3.2051  Sterimol/B3: 3.43171
  Sterimol/B4: 6.45446  Sterimol/L: 12.8615 
 
 Surface and Volume Properties
  Accessible surface: 446.029  Positive charged surface: 353.457  Negative charged surface: 92.5718  Volume: 236.875
  Hydrophobic surface: 359.167  Hydrophilic surface: 86.862
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs03027828
PUBCHEM-ZINC03631762