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NIH-ZINC06552398

 MMsINC code: MMs02540528
Type: Neutral
Formula: C21H34O5
SMILES:   OC1CC(=O)C(C\C=C/CCCC(OC)=O)C1\C=C\C(O)CCCCC
InChI:   InChI=1/C21H34O5/c1-3-4-7-10-16(22)13-14-18-17(19(23)15-20(18)24)11-8-5-6-9-12-21(25)26-2/h5,8,13-14,16-18,20,22,24H,3-4,6-7,9-12,15H2,1-2H3/b8-5-,14-13+/t16-,17+,18+,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.0737 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.498 g/mol  logS: -3.34286  SlogP: 3.3395  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0525318  Sterimol/B1: 3.21772  Sterimol/B2: 3.97971  Sterimol/B3: 4.72751
  Sterimol/B4: 10.6122  Sterimol/L: 18.7491 
 
 Surface and Volume Properties
  Accessible surface: 739.739  Positive charged surface: 563.543  Negative charged surface: 176.195  Volume: 384.375
  Hydrophobic surface: 528.806  Hydrophilic surface: 210.933
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.