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PUBCHEM-ZINC02582488

 MMsINC code: MMs02904314
Type: Neutral
Formula: C13H19NO2
SMILES:   O(C(=O)C(N)c1c(cc(cc1C)C)C)CC
InChI:   InChI=1/C13H19NO2/c1-5-16-13(15)12(14)11-9(3)6-8(2)7-10(11)4/h6-7,12H,5,14H2,1-4H3/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.166 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.3 g/mol  logS: -3.20694  SlogP: 2.27026  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0566751  Sterimol/B1: 2.46716  Sterimol/B2: 3.62513  Sterimol/B3: 3.77173
  Sterimol/B4: 5.62939  Sterimol/L: 13.4504 
 
 Surface and Volume Properties
  Accessible surface: 446.221  Positive charged surface: 300.689  Negative charged surface: 145.532  Volume: 231
  Hydrophobic surface: 355.729  Hydrophilic surface: 90.492
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.