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PUBCHEM-ZINC00285853

 MMsINC code: MMs02650453
Type: Neutral
Formula: C14H23NO2
SMILES:   O(CC(O)CNC(C)C)c1ccc(cc1)CC
InChI:   InChI=1/C14H23NO2/c1-4-12-5-7-14(8-6-12)17-10-13(16)9-15-11(2)3/h5-8,11,13,15-16H,4,9-10H2,1-3H3/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.1558 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.343 g/mol  logS: -2.64322  SlogP: 1.98667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0408229  Sterimol/B1: 2.52354  Sterimol/B2: 2.75823  Sterimol/B3: 4.29739
  Sterimol/B4: 5.03941  Sterimol/L: 17.7468 
 
 Surface and Volume Properties
  Accessible surface: 529.329  Positive charged surface: 371.941  Negative charged surface: 157.388  Volume: 260.125
  Hydrophobic surface: 405.119  Hydrophilic surface: 124.21
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02650454
PUBCHEM-ZINC00285853