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OAKWOOD-ZINC02386816

 MMsINC code: MMs02543545
Type: Neutral
Formula: C22H25NO4
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)/t14-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.3954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.445 g/mol  logS: -5.21637  SlogP: 4.4145  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0633385  Sterimol/B1: 2.03223  Sterimol/B2: 3.80727  Sterimol/B3: 5.57862
  Sterimol/B4: 7.72098  Sterimol/L: 16.0179 
 
 Surface and Volume Properties
  Accessible surface: 653.831  Positive charged surface: 390.168  Negative charged surface: 253.356  Volume: 362.75
  Hydrophobic surface: 490.606  Hydrophilic surface: 163.225
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02543546
OAKWOOD-ZINC02386816