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ENAMINE-ZINC03226576

 MMsINC code: MMs01316433
Type: Neutral
Formula: C27H37NO3
SMILES:   O(C(=O)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)CC(=O)NC(CCc1ccccc1)C
InChI:   InChI=1/C27H37NO3/c1-19(13-14-20-11-9-8-10-12-20)28-24(29)18-31-25(30)21-15-22(26(2,3)4)17-23(16-21)27(5,6)7/h8-12,15-17,19H,13-14,18H2,1-7H3,(H,28,29)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.483 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.597 g/mol  logS: -8.33669  SlogP: 5.57587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0522859  Sterimol/B1: 2.26531  Sterimol/B2: 3.91294  Sterimol/B3: 6.67144
  Sterimol/B4: 7.69275  Sterimol/L: 21.5706 
 
 Surface and Volume Properties
  Accessible surface: 801.214  Positive charged surface: 520.018  Negative charged surface: 281.195  Volume: 455
  Hydrophobic surface: 604.525  Hydrophilic surface: 196.689
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.