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ENAMINE-ZINC02660758

MMsINC code: MMs01282003

Type: Neutral
Formula: C18H20N2O7
SMILES:   O1CCCC1Cn1c(C)c(cc1C)C(=O)COC(=O)c1oc([N+](=O)[O-])cc1
InChI:   InChI=1/C18H20N2O7/c1-11-8-14(12(2)19(11)9-13-4-3-7-25-13)15(21)10-26-18(22)16-5-6-17(27-16)20(23)24/h5-6,8,13H,3-4,7,9-10H2,1-2H3/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=93.7478 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.365 g/mol  logS: -4.37795  SlogP: 3.09124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.03386  Sterimol/B1: 2.38263  Sterimol/B2: 2.66711  Sterimol/B3: 4.88616
  Sterimol/B4: 7.57987  Sterimol/L: 20.3694 
 
 Surface and Volume Properties
  Accessible surface: 640.186  Positive charged surface: 372.543  Negative charged surface: 267.643  Volume: 338.125
  Hydrophobic surface: 443.793  Hydrophilic surface: 196.393
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.