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NCID-ZINC01622074

 MMsINC code: MMs02269888
Type: Neutral
Formula: C15H23NO
SMILES:   OC(C(CN1CCCCC1)C)c1ccccc1
InChI:   InChI=1/C15H23NO/c1-13(12-16-10-6-3-7-11-16)15(17)14-8-4-2-5-9-14/h2,4-5,8-9,13,15,17H,3,6-7,10-12H2,1H3/t13-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.3245 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.355 g/mol  logS: -2.21148  SlogP: 2.9375  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103674  Sterimol/B1: 2.45079  Sterimol/B2: 2.51499  Sterimol/B3: 5.0877
  Sterimol/B4: 5.19718  Sterimol/L: 14.5473 
 
 Surface and Volume Properties
  Accessible surface: 481.47  Positive charged surface: 343.634  Negative charged surface: 137.836  Volume: 256.125
  Hydrophobic surface: 429.453  Hydrophilic surface: 52.017
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs02269889
NCID-ZINC01622074