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PUBCHEM-ZINC03622713

 MMsINC code: MMs03024767
Type: Neutral
Formula: C18H29NO
SMILES:   O(C(CN1CCCCC1)c1ccccc1)CCCCC
InChI:   InChI=1/C18H29NO/c1-2-3-10-15-20-18(17-11-6-4-7-12-17)16-19-13-8-5-9-14-19/h4,6-7,11-12,18H,2-3,5,8-10,13-16H2,1H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.8953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.436 g/mol  logS: -3.71254  SlogP: 4.5159  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133504  Sterimol/B1: 3.39688  Sterimol/B2: 3.49824  Sterimol/B3: 4.09407
  Sterimol/B4: 9.96383  Sterimol/L: 14.5329 
 
 Surface and Volume Properties
  Accessible surface: 591.692  Positive charged surface: 452.267  Negative charged surface: 139.425  Volume: 310.5
  Hydrophobic surface: 566.915  Hydrophilic surface: 24.777
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs03024768
PUBCHEM-ZINC03622713