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PUBCHEM-ZINC06037944

 MMsINC code: MMs03508024
Type: Neutral
Formula: C23H27NO4
SMILES:   O(C(=O)C(OC(=O)c1cccnc1)c1ccccc1)C1CC(CC(C1)C)(C)C
InChI:   InChI=1/C23H27NO4/c1-16-12-19(14-23(2,3)13-16)27-22(26)20(17-8-5-4-6-9-17)28-21(25)18-10-7-11-24-15-18/h4-11,15-16,19-20H,12-14H2,1-3H3/t16-,19-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.472 g/mol  logS: -5.70134  SlogP: 4.8332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140892  Sterimol/B1: 2.1452  Sterimol/B2: 4.87861  Sterimol/B3: 6.00222
  Sterimol/B4: 6.08415  Sterimol/L: 17.1128 
 
 Surface and Volume Properties
  Accessible surface: 644.224  Positive charged surface: 436.632  Negative charged surface: 207.592  Volume: 382.875
  Hydrophobic surface: 529.479  Hydrophilic surface: 114.745
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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: no related molecules available.