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NCID-ZINC04683306

 MMsINC code: MMs02392934
Type: Neutral
Formula: C25H32O4
SMILES:   O(C(=O)c1cc(ccc1)C(OCCCCCCCC(C)C)=O)Cc1ccccc1
InChI:   InChI=1/C25H32O4/c1-20(2)12-7-4-3-5-10-17-28-24(26)22-15-11-16-23(18-22)25(27)29-19-21-13-8-6-9-14-21/h6,8-9,11,13-16,18,20H,3-5,7,10,12,17,19H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.3955 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.527 g/mol  logS: -8.05176  SlogP: 6.4634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0129395  Sterimol/B1: 2.79289  Sterimol/B2: 2.83975  Sterimol/B3: 4.55874
  Sterimol/B4: 5.53843  Sterimol/L: 27.8397 
 
 Surface and Volume Properties
  Accessible surface: 800.363  Positive charged surface: 533.885  Negative charged surface: 266.479  Volume: 419.25
  Hydrophobic surface: 679.908  Hydrophilic surface: 120.455
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.