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PUBCHEM-ZINC02526799

MMsINC code: MMs02893808

Type: Ionized
Formula: C17H21N2O5-
SMILES:   O=C1N(Cc2c(CC1NC(OC(C)(C)C)=O)cccc2)CC(=O)[O-]
InChI:   InChI=1/C17H22N2O5/c1-17(2,3)24-16(23)18-13-8-11-6-4-5-7-12(11)9-19(15(13)22)10-14(20)21/h4-7,13H,8-10H2,1-3H3,(H,18,23)(H,20,21)/p-1/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=66.4989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.364 g/mol  logS: -3.0962  SlogP: 0.48087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183122  Sterimol/B1: 3.35727  Sterimol/B2: 4.60283  Sterimol/B3: 4.89694
  Sterimol/B4: 5.71692  Sterimol/L: 13.7755 
 
 Surface and Volume Properties
  Accessible surface: 572.939  Positive charged surface: 348.172  Negative charged surface: 224.767  Volume: 316
  Hydrophobic surface: 379.384  Hydrophilic surface: 193.555
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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MMs02893807
PUBCHEM-ZINC02526799