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PUBCHEM-ZINC05761562

 MMsINC code: MMs03374854
Type: Neutral
Formula: C20H26O3
SMILES:   Oc1cc2c(cc1C(C)C)C(=O)CC1C(C)(C)C(=O)CCC12C
InChI:   InChI=1/C20H26O3/c1-11(2)12-8-13-14(9-15(12)21)20(5)7-6-18(23)19(3,4)17(20)10-16(13)22/h8-9,11,17,21H,6-7,10H2,1-5H3/t17-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.425 g/mol  logS: -4.21344  SlogP: 4.365  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119976  Sterimol/B1: 2.74841  Sterimol/B2: 4.2104  Sterimol/B3: 4.96069
  Sterimol/B4: 5.04954  Sterimol/L: 14.3402 
 
 Surface and Volume Properties
  Accessible surface: 532.162  Positive charged surface: 336.93  Negative charged surface: 195.233  Volume: 317.375
  Hydrophobic surface: 330.488  Hydrophilic surface: 201.674
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.