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OAKWOOD-ZINC02386816

 MMsINC code: MMs02543546
Type: Ionized
Formula: C22H24NO4-
SMILES:   O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC(C(CC)C)CC(=O)[O-]
InChI:   InChI=1/C22H25NO4/c1-3-14(2)20(12-21(24)25)23-22(26)27-13-19-17-10-6-4-8-15(17)16-9-5-7-11-18(16)19/h4-11,14,19-20H,3,12-13H2,1-2H3,(H,23,26)(H,24,25)/p-1/t14-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.3119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.437 g/mol  logS: -5.47682  SlogP: 3.0798  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0586934  Sterimol/B1: 2.20899  Sterimol/B2: 5.16418  Sterimol/B3: 5.47692
  Sterimol/B4: 6.3237  Sterimol/L: 16.9103 
 
 Surface and Volume Properties
  Accessible surface: 640.608  Positive charged surface: 366.343  Negative charged surface: 264.007  Volume: 362.125
  Hydrophobic surface: 491.089  Hydrophilic surface: 149.519
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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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Parent related molecule:


MMs02543545
OAKWOOD-ZINC02386816