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NCID-ZINC05712819

 MMsINC code: MMs02488558
Type: Neutral
Formula: C19H28O5
SMILES:   O(C(=O)C)C1CCC2C3C(CCC12C)C(C(O)=O)C(CC3)C(=O)C
InChI:   InChI=1/C19H28O5/c1-10(20)12-4-5-13-14(17(12)18(22)23)8-9-19(3)15(13)6-7-16(19)24-11(2)21/h12-17H,4-9H2,1-3H3,(H,22,23)/t12-,13-,14+,15+,16+,17+,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.428 g/mol  logS: -2.95816  SlogP: 3.0604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105979  Sterimol/B1: 2.53989  Sterimol/B2: 4.38588  Sterimol/B3: 4.75407
  Sterimol/B4: 5.00114  Sterimol/L: 16.1385 
 
 Surface and Volume Properties
  Accessible surface: 551.611  Positive charged surface: 375.272  Negative charged surface: 176.339  Volume: 323.875
  Hydrophobic surface: 414.978  Hydrophilic surface: 136.633
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02488559
NCID-ZINC05712819