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PUBCHEM-ZINC02386888

 MMsINC code: MMs02886577
Type: Neutral
Formula: C18H24N2O4
SMILES:   O(C(C)(C)C)C(=O)NC(Cc1c2c([nH]c1)cccc2)CC(OC)=O
InChI:   InChI=1/C18H24N2O4/c1-18(2,3)24-17(22)20-13(10-16(21)23-4)9-12-11-19-15-8-6-5-7-14(12)15/h5-8,11,13,19H,9-10H2,1-4H3,(H,20,22)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.2246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.4 g/mol  logS: -3.23092  SlogP: 3.16677  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.171208  Sterimol/B1: 2.65304  Sterimol/B2: 2.9817  Sterimol/B3: 5.43953
  Sterimol/B4: 8.40654  Sterimol/L: 15.1719 
 
 Surface and Volume Properties
  Accessible surface: 565.408  Positive charged surface: 410  Negative charged surface: 152.352  Volume: 328.375
  Hydrophobic surface: 420.66  Hydrophilic surface: 144.748
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.