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OAKWOOD-ZINC02386930

 MMsINC code: MMs02543553
Type: Neutral
Formula: C22H25NO4
SMILES:   O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC(CC(C)C)CC(O)=O
InChI:   InChI=1/C22H25NO4/c1-14(2)11-15(12-21(24)25)23-22(26)27-13-20-18-9-5-3-7-16(18)17-8-4-6-10-19(17)20/h3-10,14-15,20H,11-13H2,1-2H3,(H,23,26)(H,24,25)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.0066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.445 g/mol  logS: -5.52982  SlogP: 4.4145  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0528262  Sterimol/B1: 2.63418  Sterimol/B2: 2.72421  Sterimol/B3: 4.19574
  Sterimol/B4: 9.34929  Sterimol/L: 15.0336 
 
 Surface and Volume Properties
  Accessible surface: 645.205  Positive charged surface: 402.283  Negative charged surface: 233.65  Volume: 362.625
  Hydrophobic surface: 492.25  Hydrophilic surface: 152.955
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02543554
OAKWOOD-ZINC02386930