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CHEMBRIDGE-ZINC05005403

 MMsINC code: MMs00825049
Type: Neutral
Formula: C15H21NO2
SMILES:   O1c2cc(ccc2OC1)CNC1CCCCC1C
InChI:   InChI=1/C15H21NO2/c1-11-4-2-3-5-13(11)16-9-12-6-7-14-15(8-12)18-10-17-14/h6-8,11,13,16H,2-5,9-10H2,1H3/t11-,13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.7492 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.338 g/mol  logS: -2.75339  SlogP: 3.35  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0496954  Sterimol/B1: 2.24152  Sterimol/B2: 2.81663  Sterimol/B3: 3.51624
  Sterimol/B4: 6.3911  Sterimol/L: 15.5782 
 
 Surface and Volume Properties
  Accessible surface: 490.44  Positive charged surface: 359.399  Negative charged surface: 131.042  Volume: 256
  Hydrophobic surface: 402.723  Hydrophilic surface: 87.717
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00825050
CHEMBRIDGE-ZINC05005403