MMsINC Database Search


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MMsINC code: MMs03202488

Type: Tautomer
Formula: C₁₅H₂₂O₄

SMILES:

OC1C(CC=C(C)C)C(=O)\C(=C(/O)\CC(C)C)\C1=O

InChI:

InChI=1/C15H22O4/c1-8(2)5-6-10-13(17)12(15(19)14(10)18)11(16)7-9(3)4/h5,9-10,14,16,18H,6-7H2,1-4H3/b12-11-/t10-,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.4869 kcal/mol

Physical Properties
Molecular Weight: 266.337 g/mol	logS: -3.05093	SlogP: 2.3298	Reactive groups: 1

Topological Properties
Globularity: 0.0813569	Sterimol/B1: 2.28743	Sterimol/B2: 3.08748	Sterimol/B3: 3.52246
Sterimol/B4: 8.28025	Sterimol/L: 13.4844

Surface and Volume Properties
Accessible surface: 500.414	Positive charged surface: 327.13	Negative charged surface: 173.283	Volume: 267.625
Hydrophobic surface: 325.284	Hydrophilic surface: 175.13

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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

search links for this molecule:

Parent related molecule:

MMs03202485
PUBCHEM-ZINC05114389