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MICROSOURCE-ZINC03872488

 MMsINC code: MMs02188162
Type: Neutral
Formula: C21H28O3
SMILES:   O(C(=O)CC)C1CCC2C3C(CCC12C)c1c(cc(O)cc1)CC3
InChI:   InChI=1/C21H28O3/c1-3-20(23)24-19-9-8-18-17-6-4-13-12-14(22)5-7-15(13)16(17)10-11-21(18,19)2/h5,7,12,16-19,22H,3-4,6,8-11H2,1-2H3/t16-,17-,18-,19-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.744 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.452 g/mol  logS: -5.03823  SlogP: 4.57007  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0547872  Sterimol/B1: 3.15251  Sterimol/B2: 3.55714  Sterimol/B3: 3.59734
  Sterimol/B4: 5.70857  Sterimol/L: 18.2937 
 
 Surface and Volume Properties
  Accessible surface: 568.923  Positive charged surface: 403.316  Negative charged surface: 165.607  Volume: 332.25
  Hydrophobic surface: 455.915  Hydrophilic surface: 113.008
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.