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PUBCHEM-ZINC05951571

 MMsINC code: MMs03457540
Type: Neutral
Formula: C17H25NO2
SMILES:   O(CCCC)c1ccc(cc1)\C=C\C(=O)CCN(C)C
InChI:   InChI=1/C17H25NO2/c1-4-5-14-20-17-10-7-15(8-11-17)6-9-16(19)12-13-18(2)3/h6-11H,4-5,12-14H2,1-3H3/b9-6+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.4306 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.392 g/mol  logS: -3.07  SlogP: 3.3995  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0133772  Sterimol/B1: 2.76536  Sterimol/B2: 2.89712  Sterimol/B3: 3.27015
  Sterimol/B4: 6.75097  Sterimol/L: 20.5638 
 
 Surface and Volume Properties
  Accessible surface: 602.356  Positive charged surface: 445.055  Negative charged surface: 157.301  Volume: 300.375
  Hydrophobic surface: 537.879  Hydrophilic surface: 64.477
 
 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


MMs03457541
PUBCHEM-ZINC05951571