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PUBCHEM-ZINC03870999

 MMsINC code: MMs03080113
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)=106.413 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: 0.198093  Sterimol/B1: 2.40614  Sterimol/B2: 4.15222  Sterimol/B3: 4.45337
  Sterimol/B4: 7.60002  Sterimol/L: 14.3891 
 
 Surface and Volume Properties
  Accessible surface: 539.121  Positive charged surface: 344.182  Negative charged surface: 194.939  Volume: 336.125
  Hydrophobic surface: 411.054  Hydrophilic surface: 128.067
 
 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.