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NCID-ZINC01665461

 MMsINC code: MMs02301620
Type: Neutral
Formula: C14H19NO2
SMILES:   O(CCN(C)C)c1cc2c(CC(C)C2=O)cc1
InChI:   InChI=1/C14H19NO2/c1-10-8-11-4-5-12(9-13(11)14(10)16)17-7-6-15(2)3/h4-5,9-10H,6-8H2,1-3H3/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.1108 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.311 g/mol  logS: -1.90562  SlogP: 2.00187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0522075  Sterimol/B1: 2.81882  Sterimol/B2: 3.5926  Sterimol/B3: 4.17196
  Sterimol/B4: 5.0455  Sterimol/L: 15.6037 
 
 Surface and Volume Properties
  Accessible surface: 485.987  Positive charged surface: 370.943  Negative charged surface: 115.044  Volume: 244
  Hydrophobic surface: 419.156  Hydrophilic surface: 66.831
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02301621
NCID-ZINC01665461