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IBS-ZINC03985060

 MMsINC code: MMs01873210
Type: Tautomer
Formula: C17H24O6
SMILES:   O1CCCC1CC/C(/O)=C\1/C(=O)C(C(OC)=O)C(CC/1=O)(C)C
InChI:   InChI=1/C17H24O6/c1-17(2)9-12(19)13(15(20)14(17)16(21)22-3)11(18)7-6-10-5-4-8-23-10/h10,14,18H,4-9H2,1-3H3/b13-11+/t10-,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.3922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.373 g/mol  logS: -2.64906  SlogP: 2.115  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.139889  Sterimol/B1: 3.65341  Sterimol/B2: 3.6994  Sterimol/B3: 3.77146
  Sterimol/B4: 6.47026  Sterimol/L: 14.3049 
 
 Surface and Volume Properties
  Accessible surface: 526.398  Positive charged surface: 372.296  Negative charged surface: 154.102  Volume: 307.375
  Hydrophobic surface: 378.454  Hydrophilic surface: 147.944
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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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Parent related molecule:


MMs01873207
IBS-ZINC03985060