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ENAMINE-ZINC03542607

 MMsINC code: MMs01498963
Type: Neutral
Formula: C21H24N2O6
SMILES:   O1CCCC1Cn1c(C)c(cc1C)C(=O)COC(=O)c1cc(C)c([N+](=O)[O-])cc1
InChI:   InChI=1/C21H24N2O6/c1-13-9-16(6-7-19(13)23(26)27)21(25)29-12-20(24)18-10-14(2)22(15(18)3)11-17-5-4-8-28-17/h6-7,9-10,17H,4-5,8,11-12H2,1-3H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.59 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.431 g/mol  logS: -4.47559  SlogP: 3.80666  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0265064  Sterimol/B1: 3.58813  Sterimol/B2: 3.78978  Sterimol/B3: 3.80414
  Sterimol/B4: 5.7183  Sterimol/L: 21.6095 
 
 Surface and Volume Properties
  Accessible surface: 680.143  Positive charged surface: 409.517  Negative charged surface: 270.626  Volume: 376.75
  Hydrophobic surface: 527.776  Hydrophilic surface: 152.367
 
 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.