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CHEMBRIDGE-ZINC03001775

 MMsINC code: MMs00750211
Type: Neutral
Formula: C15H25NO
SMILES:   O(CCNC(C)C)c1ccccc1C(CC)C
InChI:   InChI=1/C15H25NO/c1-5-13(4)14-8-6-7-9-15(14)17-11-10-16-12(2)3/h6-9,12-13,16H,5,10-11H2,1-4H3/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.2724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.371 g/mol  logS: -3.56275  SlogP: 3.5769  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112104  Sterimol/B1: 2.10035  Sterimol/B2: 2.7843  Sterimol/B3: 4.53099
  Sterimol/B4: 8.89052  Sterimol/L: 13.6547 
 
 Surface and Volume Properties
  Accessible surface: 512.368  Positive charged surface: 367.136  Negative charged surface: 145.232  Volume: 272.125
  Hydrophobic surface: 425.612  Hydrophilic surface: 86.756
 
 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


MMs00750212
CHEMBRIDGE-ZINC03001775