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MDPI-ZINC03845559

MMsINC code: MMs02178897

Type: Neutral
Formula: C14H17NO6
SMILES:   O(C(=O)Cc1ccc(cc1[N+](=O)[O-])CC(OCC)=O)CC
InChI:   InChI=1/C14H17NO6/c1-3-20-13(16)8-10-5-6-11(9-14(17)21-4-2)12(7-10)15(18)19/h5-7H,3-4,8-9H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=68.0401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.291 g/mol  logS: -3.71593  SlogP: 1.80594  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.073615  Sterimol/B1: 2.64509  Sterimol/B2: 4.28911  Sterimol/B3: 4.40515
  Sterimol/B4: 5.97389  Sterimol/L: 17.2365 
 
 Surface and Volume Properties
  Accessible surface: 556.112  Positive charged surface: 357.002  Negative charged surface: 199.109  Volume: 269.5
  Hydrophobic surface: 381.162  Hydrophilic surface: 174.95
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.