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CHEMDIV-ZINC04077277

 MMsINC code: MMs00925064
Type: Neutral
Formula: C20H26N2O7
SMILES:   O(C(=O)C(NC(=O)C1N(CCC1)C(OCc1ccccc1)=O)C(OCC)=O)CC
InChI:   InChI=1/C20H26N2O7/c1-3-27-18(24)16(19(25)28-4-2)21-17(23)15-11-8-12-22(15)20(26)29-13-14-9-6-5-7-10-14/h5-7,9-10,15-16H,3-4,8,11-13H2,1-2H3,(H,21,23)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.0534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.435 g/mol  logS: -3.69755  SlogP: 1.665  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0416834  Sterimol/B1: 2.45189  Sterimol/B2: 3.30275  Sterimol/B3: 4.10944
  Sterimol/B4: 10.504  Sterimol/L: 20.7174 
 
 Surface and Volume Properties
  Accessible surface: 735.081  Positive charged surface: 508.622  Negative charged surface: 226.458  Volume: 384.375
  Hydrophobic surface: 576.365  Hydrophilic surface: 158.716
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.