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NANOSIN-ZINC04417479

 MMsINC code: MMs02205994
Type: Neutral
Formula: C17H25NO2
SMILES:   O=C(NO)c1ccc(cc1)C1CCC(CC1)CCCC
InChI:   InChI=1/C17H25NO2/c1-2-3-4-13-5-7-14(8-6-13)15-9-11-16(12-10-15)17(19)18-20/h9-14,20H,2-8H2,1H3,(H,18,19)/t13-,14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.9373 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.392 g/mol  logS: -6.44925  SlogP: 4.2696  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0743463  Sterimol/B1: 2.51953  Sterimol/B2: 3.07647  Sterimol/B3: 4.26839
  Sterimol/B4: 7.66178  Sterimol/L: 16.027 
 
 Surface and Volume Properties
  Accessible surface: 544.708  Positive charged surface: 366.68  Negative charged surface: 178.027  Volume: 290.375
  Hydrophobic surface: 396.087  Hydrophilic surface: 148.621
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: no related molecules available.