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PUBCHEM-ZINC05833005

 MMsINC code: MMs03406490
Type: Neutral
Formula: C16H25NO
SMILES:   Oc1cc2CCC(N(CCC)CCC)Cc2cc1
InChI:   InChI=1/C16H25NO/c1-3-9-17(10-4-2)15-7-5-14-12-16(18)8-6-13(14)11-15/h6,8,12,15,18H,3-5,7,9-11H2,1-2H3/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.1385 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.382 g/mol  logS: -2.39945  SlogP: 3.37144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132411  Sterimol/B1: 2.31874  Sterimol/B2: 3.19776  Sterimol/B3: 4.52165
  Sterimol/B4: 8.67302  Sterimol/L: 13.8742 
 
 Surface and Volume Properties
  Accessible surface: 523.127  Positive charged surface: 374.05  Negative charged surface: 149.077  Volume: 273
  Hydrophobic surface: 423.721  Hydrophilic surface: 99.406
 
 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


MMs03406491
PUBCHEM-ZINC05833005