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ENAMINE-ZINC04167139

 MMsINC code: MMs01532340
Type: Neutral
Formula: C17H27NO2
SMILES:   O(CC(O)CN1CCCCC1C)c1cc(ccc1C)C
InChI:   InChI=1/C17H27NO2/c1-13-7-8-14(2)17(10-13)20-12-16(19)11-18-9-5-4-6-15(18)3/h7-8,10,15-16,19H,4-6,9,11-12H2,1-3H3/t15-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.7199 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.408 g/mol  logS: -2.84636  SlogP: 2.91754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0589169  Sterimol/B1: 2.06951  Sterimol/B2: 2.73486  Sterimol/B3: 4.44464
  Sterimol/B4: 7.52654  Sterimol/L: 16.3738 
 
 Surface and Volume Properties
  Accessible surface: 572.553  Positive charged surface: 412.337  Negative charged surface: 160.217  Volume: 299
  Hydrophobic surface: 514.16  Hydrophilic surface: 58.393
 
 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


MMs01532341
ENAMINE-ZINC04167139