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PUBCHEM-ZINC05351184

 MMsINC code: MMs03245615
Type: Neutral
Formula: C25H31NO4
SMILES:   O(CC(OC(=O)C(C)(C)C)CNC(C)(C)C)c1c-2c(ccc1)C(=O)c1c-2cccc1
InChI:   InChI=1/C25H31NO4/c1-24(2,3)23(28)30-16(14-26-25(4,5)6)15-29-20-13-9-12-19-21(20)17-10-7-8-11-18(17)22(19)27/h7-13,16,26H,14-15H2,1-6H3/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.519 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.526 g/mol  logS: -6.05836  SlogP: 4.6228  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.311924  Sterimol/B1: 3.17448  Sterimol/B2: 4.78649  Sterimol/B3: 6.08615
  Sterimol/B4: 8.66954  Sterimol/L: 15.2742 
 
 Surface and Volume Properties
  Accessible surface: 685.742  Positive charged surface: 421.362  Negative charged surface: 251.846  Volume: 416.375
  Hydrophobic surface: 526.315  Hydrophilic surface: 159.427
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs03245616
PUBCHEM-ZINC05351184