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NCID-ZINC05712609

 MMsINC code: MMs02488529
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.1862 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: 0.0742528  Sterimol/B1: 3.24809  Sterimol/B2: 3.47369  Sterimol/B3: 4.03883
  Sterimol/B4: 5.34429  Sterimol/L: 16.9742 
 
 Surface and Volume Properties
  Accessible surface: 561.081  Positive charged surface: 388.846  Negative charged surface: 172.235  Volume: 324
  Hydrophobic surface: 416.331  Hydrophilic surface: 144.75
 
 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


MMs02488530
NCID-ZINC05712609