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NCID-ZINC06010235

 MMsINC code: MMs02516983
Type: Neutral
Formula: C17H18FNO3
SMILES:   FC1C2Oc3c4C25CCNC(Cc4ccc3OC)C5(O)C=C1
InChI:   InChI=1/C17H18FNO3/c1-21-11-3-2-9-8-12-17(20)5-4-10(18)15-16(17,6-7-19-12)13(9)14(11)22-15/h2-5,10,12,15,19-20H,6-8H2,1H3/t10-,12-,15+,16+,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.333 g/mol  logS: -2.49586  SlogP: 1.67087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.201777  Sterimol/B1: 3.89014  Sterimol/B2: 4.21546  Sterimol/B3: 4.80624
  Sterimol/B4: 5.23857  Sterimol/L: 12.7092 
 
 Surface and Volume Properties
  Accessible surface: 466.508  Positive charged surface: 337.072  Negative charged surface: 129.436  Volume: 267.875
  Hydrophobic surface: 337.418  Hydrophilic surface: 129.09
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.