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ENAMINE-ZINC03217432

 MMsINC code: MMs01311092
Type: Neutral
Formula: C27H37NO3
SMILES:   O(C(=O)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)CC(=O)Nc1ccc(cc1)C(C)(C)
C
InChI:   InChI=1/C27H37NO3/c1-25(2,3)19-10-12-22(13-11-19)28-23(29)17-31-24(30)18-14-20(26(4,5)6)16-21(15-18)27(7,8)9/h10-16H,17H2,1-9H3,(H,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.597 g/mol  logS: -9.82178  SlogP: 6.3746  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0303911  Sterimol/B1: 2.20484  Sterimol/B2: 5.25423  Sterimol/B3: 5.33376
  Sterimol/B4: 5.54007  Sterimol/L: 21.4434 
 
 Surface and Volume Properties
  Accessible surface: 777.024  Positive charged surface: 516.204  Negative charged surface: 260.819  Volume: 452
  Hydrophobic surface: 544.193  Hydrophilic surface: 232.831
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Ions/Tautomers related molecules: no related molecules available.