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CHEMBRIDGE-ZINC04845297

 MMsINC code: MMs00801661
Type: Neutral
Formula: C16H25NO
SMILES:   O(CCN1CCCC1)c1ccc(cc1)C(CC)C
InChI:   InChI=1/C16H25NO/c1-3-14(2)15-6-8-16(9-7-15)18-13-12-17-10-4-5-11-17/h6-9,14H,3-5,10-13H2,1-2H3/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.382 g/mol  logS: -3.90511  SlogP: 3.6747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0636021  Sterimol/B1: 2.46643  Sterimol/B2: 3.11084  Sterimol/B3: 4.12192
  Sterimol/B4: 5.28993  Sterimol/L: 16.648 
 
 Surface and Volume Properties
  Accessible surface: 535.435  Positive charged surface: 410.071  Negative charged surface: 125.364  Volume: 278.375
  Hydrophobic surface: 488.742  Hydrophilic surface: 46.693
 
 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


MMs00801662
CHEMBRIDGE-ZINC04845297