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ASINEX-ZINC02272276

 MMsINC code: MMs00267051
Type: Neutral
Formula: C28H40O2
SMILES:   o1c2c(c3c1c(cc(c3)C(C)(C)C)C(C)(C)C)c(O)c(cc2C(C)(C)C)C(C)(C
)C
InChI:   InChI=1/C28H40O2/c1-25(2,3)16-13-17-21-22(29)18(26(4,5)6)15-20(28(10,11)12)24(21)30-23(17)19(14-16)27(7,8)9/h13-15,29H,1-12H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.422 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.626 g/mol  logS: -11.4529  SlogP: 8.4816  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0866346  Sterimol/B1: 2.27323  Sterimol/B2: 3.6239  Sterimol/B3: 3.66795
  Sterimol/B4: 9.52104  Sterimol/L: 14.9441 
 
 Surface and Volume Properties
  Accessible surface: 695.525  Positive charged surface: 459.848  Negative charged surface: 223.741  Volume: 446
  Hydrophobic surface: 475.364  Hydrophilic surface: 220.161
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.