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ENAMINE-ZINC03169863

 MMsINC code: MMs01293863
Type: Neutral
Formula: C29H41NO3
SMILES:   o1c2c(nc1-c1cc(C(C)(C)C)c(O)c(c1)C(C)(C)C)c(O)c(cc2C(C)(C)C)
C(C)(C)C
InChI:   InChI=1/C29H41NO3/c1-26(2,3)17-13-16(14-18(22(17)31)27(4,5)6)25-30-21-23(32)19(28(7,8)9)15-20(24(21)33-25)29(10,11)12/h13-15,31-32H,1-12H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=181.155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.651 g/mol  logS: -10.8012  SlogP: 8.096  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0543529  Sterimol/B1: 2.42718  Sterimol/B2: 3.66147  Sterimol/B3: 3.67298
  Sterimol/B4: 9.77345  Sterimol/L: 16.748 
 
 Surface and Volume Properties
  Accessible surface: 762.016  Positive charged surface: 516.356  Negative charged surface: 245.659  Volume: 475
  Hydrophobic surface: 491.934  Hydrophilic surface: 270.082
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.