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CHEMBRIDGE-ZINC03003425

 MMsINC code: MMs00751345
Type: Neutral
Formula: C18H29NO2
SMILES:   O(CCOCCN1CCCC1)c1ccccc1C(CC)C
InChI:   InChI=1/C18H29NO2/c1-3-16(2)17-8-4-5-9-18(17)21-15-14-20-13-12-19-10-6-7-11-19/h4-5,8-9,16H,3,6-7,10-15H2,1-2H3/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.927 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.435 g/mol  logS: -3.7343  SlogP: 3.6913  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.194725  Sterimol/B1: 2.22488  Sterimol/B2: 4.3075  Sterimol/B3: 4.72125
  Sterimol/B4: 8.71594  Sterimol/L: 14.3253 
 
 Surface and Volume Properties
  Accessible surface: 595.797  Positive charged surface: 461.898  Negative charged surface: 133.899  Volume: 321.75
  Hydrophobic surface: 549.51  Hydrophilic surface: 46.287
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs00751346
CHEMBRIDGE-ZINC03003425