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ASINEX-ZINC00269472

MMsINC code: MMs00104145

Type: Neutral
Formula: C16H20FNO3
SMILES:   Fc1ccc(cc1)CCNC(=O)C1CCCCC1C(O)=O
InChI:   InChI=1/C16H20FNO3/c17-12-7-5-11(6-8-12)9-10-18-15(19)13-3-1-2-4-14(13)16(20)21/h5-8,13-14H,1-4,9-10H2,(H,18,19)(H,20,21)/t13-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=37.9216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.338 g/mol  logS: -2.97908  SlogP: 2.37537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0894527  Sterimol/B1: 2.9325  Sterimol/B2: 4.00526  Sterimol/B3: 4.18985
  Sterimol/B4: 5.55057  Sterimol/L: 15.1197 
 
 Surface and Volume Properties
  Accessible surface: 523.853  Positive charged surface: 337.998  Negative charged surface: 185.854  Volume: 276
  Hydrophobic surface: 421.244  Hydrophilic surface: 102.609
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00104146
ASINEX-ZINC00269472