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PUBCHEM-ZINC01853767

 MMsINC code: MMs02827236
Type: Neutral
Formula: C17H27NO3
SMILES:   O(C(=O)c1ccc(cc1)COCCCN(CC)CC)CC
InChI:   InChI=1/C17H27NO3/c1-4-18(5-2)12-7-13-20-14-15-8-10-16(11-9-15)17(19)21-6-3/h8-11H,4-7,12-14H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.7429 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.407 g/mol  logS: -2.9641  SlogP: 3.3782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0631616  Sterimol/B1: 2.12256  Sterimol/B2: 3.66663  Sterimol/B3: 5.14704
  Sterimol/B4: 6.36514  Sterimol/L: 19.7189 
 
 Surface and Volume Properties
  Accessible surface: 633.478  Positive charged surface: 464.949  Negative charged surface: 168.528  Volume: 317.625
  Hydrophobic surface: 516.831  Hydrophilic surface: 116.647
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02827237
PUBCHEM-ZINC01853767