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ENAMINE-ZINC05523947

 MMsINC code: MMs01619957
Type: Neutral
Formula: C14H23NO2
SMILES:   O(CC(O)CNC(C)C)c1cc(C)c(cc1)C
InChI:   InChI=1/C14H23NO2/c1-10(2)15-8-13(16)9-17-14-6-5-11(3)12(4)7-14/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)=61.1595 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.343 g/mol  logS: -2.60192  SlogP: 2.04114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0331148  Sterimol/B1: 2.775  Sterimol/B2: 3.07225  Sterimol/B3: 3.56582
  Sterimol/B4: 5.31874  Sterimol/L: 16.8663 
 
 Surface and Volume Properties
  Accessible surface: 526.843  Positive charged surface: 361.471  Negative charged surface: 165.373  Volume: 259.75
  Hydrophobic surface: 424.95  Hydrophilic surface: 101.893
 
 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


MMs01619958
ENAMINE-ZINC05523947