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CHEMBRIDGE-ZINC04989371

 MMsINC code: MMs00821544
Type: Neutral
Formula: C17H27NO
SMILES:   O(C)c1ccc(cc1)CC(NC1CCCCCC1)C
InChI:   InChI=1/C17H27NO/c1-14(18-16-7-5-3-4-6-8-16)13-15-9-11-17(19-2)12-10-15/h9-12,14,16,18H,3-8,13H2,1-2H3/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.9238 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.409 g/mol  logS: -3.5508  SlogP: 3.93857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172223  Sterimol/B1: 2.25447  Sterimol/B2: 3.73507  Sterimol/B3: 3.98151
  Sterimol/B4: 7.98322  Sterimol/L: 13.3254 
 
 Surface and Volume Properties
  Accessible surface: 521.807  Positive charged surface: 390.872  Negative charged surface: 130.934  Volume: 291
  Hydrophobic surface: 487.493  Hydrophilic surface: 34.314
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00821545
CHEMBRIDGE-ZINC04989371