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PUBCHEM-ZINC03871001

 MMsINC code: MMs03080115
Type: Neutral
Formula: C21H28O4
SMILES:   O(C(=O)C)C1=C2CCC3C4CCC(=O)C4(CCC3C2(CCC1=O)C)C
InChI:   InChI=1/C21H28O4/c1-12(22)25-19-16-5-4-13-14-6-7-18(24)21(14,3)10-8-15(13)20(16,2)11-9-17(19)23/h13-15H,4-11H2,1-3H3/t13-,14+,15-,20-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.907 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.451 g/mol  logS: -4.12091  SlogP: 3.9782  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.162444  Sterimol/B1: 2.29141  Sterimol/B2: 3.2716  Sterimol/B3: 4.1908
  Sterimol/B4: 7.7141  Sterimol/L: 14.5922 
 
 Surface and Volume Properties
  Accessible surface: 538.688  Positive charged surface: 347.32  Negative charged surface: 191.368  Volume: 336.125
  Hydrophobic surface: 404.488  Hydrophilic surface: 134.2
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.