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PUBCHEM-ZINC00221645

 MMsINC code: MMs02641793
Type: Neutral
Formula: C17H27NO
SMILES:   Oc1ccc(cc1)CCC(N(CC1CC1)CCC)C
InChI:   InChI=1/C17H27NO/c1-3-12-18(13-16-6-7-16)14(2)4-5-15-8-10-17(19)11-9-15/h8-11,14,16,19H,3-7,12-13H2,1-2H3/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.0742 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.409 g/mol  logS: -2.64252  SlogP: 3.83527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.232522  Sterimol/B1: 2.20991  Sterimol/B2: 2.42816  Sterimol/B3: 7.04003
  Sterimol/B4: 8.31962  Sterimol/L: 14.135 
 
 Surface and Volume Properties
  Accessible surface: 543.336  Positive charged surface: 365.606  Negative charged surface: 177.73  Volume: 296
  Hydrophobic surface: 406.546  Hydrophilic surface: 136.79
 
 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


MMs02641794
PUBCHEM-ZINC00221645