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NCID-ZINC01757429

 MMsINC code: MMs02365405
Type: Neutral
Formula: C25H31NO4
SMILES:   O(C)c1c(cc(cc1C(C)(C)C)\C=C(/NC(=O)c1ccccc1)\C(O)=O)C(C)(C)C
InChI:   InChI=1/C25H31NO4/c1-24(2,3)18-13-16(14-19(21(18)30-7)25(4,5)6)15-20(23(28)29)26-22(27)17-11-9-8-10-12-17/h8-15H,1-7H3,(H,26,27)(H,28,29)/b20-15-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=229.461 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.526 g/mol  logS: -7.32876  SlogP: 5.1457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138404  Sterimol/B1: 2.9645  Sterimol/B2: 3.44751  Sterimol/B3: 5.54794
  Sterimol/B4: 9.1496  Sterimol/L: 15.3069 
 
 Surface and Volume Properties
  Accessible surface: 639.999  Positive charged surface: 409.893  Negative charged surface: 230.106  Volume: 410.125
  Hydrophobic surface: 444.336  Hydrophilic surface: 195.663
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 1
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Ions/Tautomers related molecules


MMs02365406
NCID-ZINC01757429