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PUBCHEM-ZINC07009113

 MMsINC code: MMs03909565
Type: Neutral
Formula: C14H23NO3
SMILES:   O(C)c1ccc(OC)cc1CNC(C(C)C)CO
InChI:   InChI=1/C14H23NO3/c1-10(2)13(9-16)15-8-11-7-12(17-3)5-6-14(11)18-4/h5-7,10,13,15-16H,8-9H2,1-4H3/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.1871 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.342 g/mol  logS: -1.75435  SlogP: 2.0767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0641232  Sterimol/B1: 2.25538  Sterimol/B2: 2.31327  Sterimol/B3: 4.09962
  Sterimol/B4: 8.09116  Sterimol/L: 14.3365 
 
 Surface and Volume Properties
  Accessible surface: 510.738  Positive charged surface: 411.207  Negative charged surface: 99.5315  Volume: 264.875
  Hydrophobic surface: 409.696  Hydrophilic surface: 101.042
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03909566
PUBCHEM-ZINC07009113