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OAKWOOD-ZINC02386814

 MMsINC code: MMs02543543
Type: Neutral
Formula: C21H22N2O5
SMILES:   O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC(CCC(=O)N)CC(O)=O
InChI:   InChI=1/C21H22N2O5/c22-19(24)10-9-13(11-20(25)26)23-21(27)28-12-18-16-7-3-1-5-14(16)15-6-2-4-8-17(15)18/h1-8,13,18H,9-12H2,(H2,22,24)(H,23,27)(H,25,26)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.2474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.416 g/mol  logS: -4.33265  SlogP: 2.6339  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0478468  Sterimol/B1: 2.57573  Sterimol/B2: 3.37828  Sterimol/B3: 4.10985
  Sterimol/B4: 8.82218  Sterimol/L: 16.0188 
 
 Surface and Volume Properties
  Accessible surface: 657.596  Positive charged surface: 403.341  Negative charged surface: 244.206  Volume: 359
  Hydrophobic surface: 426.752  Hydrophilic surface: 230.844
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02543544
OAKWOOD-ZINC02386814