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ANALYTICONDISCOVERY-ZINC04222800

MMsINC code: MMs00031301

Type: Neutral
Formula: C15H18N2O5
SMILES:   O1C2C(OCC2OC(=O)Nc2ccccc2)C(NC(=O)C)C1
InChI:   InChI=1/C15H18N2O5/c1-9(18)16-11-7-20-14-12(8-21-13(11)14)22-15(19)17-10-5-3-2-4-6-10/h2-6,11-14H,7-8H2,1H3,(H,16,18)(H,17,19)/t11-,12+,13+,14+/m0/s1

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Potential Energy
Epot(MMFF94)=76.6655 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.318 g/mol  logS: -2.42668  SlogP: 0.906  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.035199  Sterimol/B1: 2.89068  Sterimol/B2: 3.54867  Sterimol/B3: 4.18268
  Sterimol/B4: 4.42582  Sterimol/L: 19.1925 
 
 Surface and Volume Properties
  Accessible surface: 556.944  Positive charged surface: 378.146  Negative charged surface: 178.797  Volume: 281.375
  Hydrophobic surface: 424.233  Hydrophilic surface: 132.711
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.