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OAKWOOD-ZINC04294448

 MMsINC code: MMs02552070
Type: Neutral
Formula: C28H29NO4
SMILES:   O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC(CC(O)=O)c1ccc(cc1)CC(C)C
InChI:   InChI=1/C28H29NO4/c1-18(2)15-19-11-13-20(14-12-19)26(16-27(30)31)29-28(32)33-17-25-23-9-5-3-7-21(23)22-8-4-6-10-24(22)25/h3-14,18,25-26H,15-17H2,1-2H3,(H,29,32)(H,30,31)/t26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.0783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 443.543 g/mol  logS: -7.75788  SlogP: 6.03507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0302952  Sterimol/B1: 2.83018  Sterimol/B2: 4.29604  Sterimol/B3: 4.44413
  Sterimol/B4: 8.58565  Sterimol/L: 21.6683 
 
 Surface and Volume Properties
  Accessible surface: 766.481  Positive charged surface: 463.774  Negative charged surface: 293.089  Volume: 441.625
  Hydrophobic surface: 604.762  Hydrophilic surface: 161.719
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02552071
OAKWOOD-ZINC04294448