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IBS-ZINC05268643

MMsINC code: MMs01935988

Type: Neutral
Formula: C18H22N2O4
SMILES:   O(C)c1cc2[nH]c(cc2cc1)C(=O)N1CC(CCC1)C(OCC)=O
InChI:   InChI=1/C18H22N2O4/c1-3-24-18(22)13-5-4-8-20(11-13)17(21)16-9-12-6-7-14(23-2)10-15(12)19-16/h6-7,9-10,13,19H,3-5,8,11H2,1-2H3/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=67.0365 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.384 g/mol  logS: -2.96246  SlogP: 2.5918  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.024108  Sterimol/B1: 2.42964  Sterimol/B2: 2.86523  Sterimol/B3: 3.4899
  Sterimol/B4: 6.49002  Sterimol/L: 20.2331 
 
 Surface and Volume Properties
  Accessible surface: 602.429  Positive charged surface: 419.873  Negative charged surface: 177.149  Volume: 316.125
  Hydrophobic surface: 486.159  Hydrophilic surface: 116.27
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.