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IBS-ZINC04027696

 MMsINC code: MMs01875371
Type: Neutral
Formula: C17H27NO
SMILES:   O1CCC(CC1(CC)C)C(CCN)c1ccccc1
InChI:   InChI=1/C17H27NO/c1-3-17(2)13-15(10-12-19-17)16(9-11-18)14-7-5-4-6-8-14/h4-8,15-16H,3,9-13,18H2,1-2H3/t15-,16+,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.1695 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.409 g/mol  logS: -2.81514  SlogP: 3.7143  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133617  Sterimol/B1: 3.61869  Sterimol/B2: 4.02046  Sterimol/B3: 4.73209
  Sterimol/B4: 5.70536  Sterimol/L: 14.2598 
 
 Surface and Volume Properties
  Accessible surface: 517.512  Positive charged surface: 382.306  Negative charged surface: 135.205  Volume: 289.625
  Hydrophobic surface: 409.798  Hydrophilic surface: 107.714
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs01875372
IBS-ZINC04027696