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CHEMBRIDGE-ZINC04951517

 MMsINC code: MMs00813856
Type: Neutral
Formula: C17H27NO2
SMILES:   O(CC(O)CN1CCC(CC1)C)c1cc(cc(c1)C)C
InChI:   InChI=1/C17H27NO2/c1-13-4-6-18(7-5-13)11-16(19)12-20-17-9-14(2)8-15(3)10-17/h8-10,13,16,19H,4-7,11-12H2,1-3H3/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.9531 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.408 g/mol  logS: -3.34782  SlogP: 2.77504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0339222  Sterimol/B1: 2.00771  Sterimol/B2: 2.86188  Sterimol/B3: 4.06902
  Sterimol/B4: 7.10399  Sterimol/L: 18.1797 
 
 Surface and Volume Properties
  Accessible surface: 576.907  Positive charged surface: 428.149  Negative charged surface: 148.758  Volume: 302.375
  Hydrophobic surface: 508.368  Hydrophilic surface: 68.539
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00813857
CHEMBRIDGE-ZINC04951517