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CHEMBRIDGE-ZINC03684359

 MMsINC code: MMs00754643
Type: Neutral
Formula: C18H29NO2
SMILES:   O(CC(O)CN1CCC(CC1)C)c1ccc(cc1)CCC
InChI:   InChI=1/C18H29NO2/c1-3-4-16-5-7-18(8-6-16)21-14-17(20)13-19-11-9-15(2)10-12-19/h5-8,15,17,20H,3-4,9-14H2,1-2H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.2484 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.435 g/mol  logS: -3.90434  SlogP: 3.11067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0262912  Sterimol/B1: 3.09517  Sterimol/B2: 3.2524  Sterimol/B3: 3.55408
  Sterimol/B4: 4.8828  Sterimol/L: 20.6345 
 
 Surface and Volume Properties
  Accessible surface: 614.474  Positive charged surface: 460.153  Negative charged surface: 154.321  Volume: 321.375
  Hydrophobic surface: 521.785  Hydrophilic surface: 92.689
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00754644
CHEMBRIDGE-ZINC03684359