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MICROSOURCE-ZINC03978403

 MMsINC code: MMs02189058
Type: Neutral
Formula: C21H30O4
SMILES:   O1C2CC3C(C4CC=C(C(=CC1=O)C24C)C)(C)C(O)C(O)CC3(C)C
InChI:   InChI=1/C21H30O4/c1-11-6-7-14-20(4)12(11)8-17(23)25-16(20)9-15-19(2,3)10-13(22)18(24)21(14,15)5/h6,8,13-16,18,22,24H,7,9-10H2,1-5H3/t13-,14-,15-,16+,18-,20-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.467 g/mol  logS: -3.76075  SlogP: 2.9886  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.206849  Sterimol/B1: 3.45874  Sterimol/B2: 3.9475  Sterimol/B3: 4.4543
  Sterimol/B4: 6.12278  Sterimol/L: 13.1413 
 
 Surface and Volume Properties
  Accessible surface: 526.855  Positive charged surface: 342.366  Negative charged surface: 184.489  Volume: 339.125
  Hydrophobic surface: 320.078  Hydrophilic surface: 206.777
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.