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OAKWOOD-ZINC02530033

 MMsINC code: MMs02544847
Type: Neutral
Formula: C22H25NO4
SMILES:   O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC(CCCC)CC(O)=O
InChI:   InChI=1/C22H25NO4/c1-2-3-8-15(13-21(24)25)23-22(26)27-14-20-18-11-6-4-9-16(18)17-10-5-7-12-19(17)20/h4-7,9-12,15,20H,2-3,8,13-14H2,1H3,(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)=45.9686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.445 g/mol  logS: -5.52982  SlogP: 4.5586  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109081  Sterimol/B1: 2.37366  Sterimol/B2: 2.70203  Sterimol/B3: 6.03533
  Sterimol/B4: 8.2548  Sterimol/L: 17.0903 
 
 Surface and Volume Properties
  Accessible surface: 676.543  Positive charged surface: 419.934  Negative charged surface: 246.971  Volume: 363.875
  Hydrophobic surface: 519.836  Hydrophilic surface: 156.707
 
 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


MMs02544848
OAKWOOD-ZINC02530033