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CHEMBLOCK-ZINC04413214

 MMsINC code: MMs00550848
Type: Neutral
Formula: C18H19NO3
SMILES:   O=C1C2C3C(C(C1)c1c2cccc1)C(=O)N(C(C)(C)C)C3=O
InChI:   InChI=1/C18H19NO3/c1-18(2,3)19-16(21)14-11-8-12(20)13(15(14)17(19)22)10-7-5-4-6-9(10)11/h4-7,11,13-15H,8H2,1-3H3/t11-,13-,14+,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.6551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.354 g/mol  logS: -2.81233  SlogP: 2.2399  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.328674  Sterimol/B1: 3.16415  Sterimol/B2: 4.313  Sterimol/B3: 4.84126
  Sterimol/B4: 5.31231  Sterimol/L: 11.8806 
 
 Surface and Volume Properties
  Accessible surface: 470.984  Positive charged surface: 293.236  Negative charged surface: 177.748  Volume: 281.375
  Hydrophobic surface: 338.6  Hydrophilic surface: 132.384
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.