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NCID-ZINC01668203

 MMsINC code: MMs02304314
Type: Neutral
Formula: C15H21NO2
SMILES:   O(CCN(C)C)c1cc2c(CC(CC)C2=O)cc1
InChI:   InChI=1/C15H21NO2/c1-4-11-9-12-5-6-13(10-14(12)15(11)17)18-8-7-16(2)3/h5-6,10-11H,4,7-9H2,1-3H3/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.5169 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.338 g/mol  logS: -2.42084  SlogP: 2.39197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0451984  Sterimol/B1: 2.40065  Sterimol/B2: 3.12102  Sterimol/B3: 3.85189
  Sterimol/B4: 6.08514  Sterimol/L: 16.2264 
 
 Surface and Volume Properties
  Accessible surface: 512.005  Positive charged surface: 396.758  Negative charged surface: 115.247  Volume: 262.875
  Hydrophobic surface: 451.29  Hydrophilic surface: 60.715
 
 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


MMs02304315
NCID-ZINC01668203