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NCID-ZINC06017813

 MMsINC code: MMs02517208
Type: Neutral
Formula: C15H19NO2
SMILES:   O1c2c(C34C(N(C(C3)CCC4)C)C1)cccc2O
InChI:   InChI=1/C15H19NO2/c1-16-10-4-3-7-15(8-10)11-5-2-6-12(17)14(11)18-9-13(15)16/h2,5-6,10,13,17H,3-4,7-9H2,1H3/t10-,13+,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.3511 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.322 g/mol  logS: -2.00895  SlogP: 2.279  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.231946  Sterimol/B1: 2.4605  Sterimol/B2: 2.63008  Sterimol/B3: 5.49014
  Sterimol/B4: 5.66207  Sterimol/L: 12.0419 
 
 Surface and Volume Properties
  Accessible surface: 433.173  Positive charged surface: 329.896  Negative charged surface: 103.277  Volume: 242.625
  Hydrophobic surface: 376.281  Hydrophilic surface: 56.892
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs02517209
NCID-ZINC06017813