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MMsINC code: MMs03265524

Type: Neutral
Formula: C₁₂H₁₄O₃

SMILES:

OC1=C(CC=C(C)C)C(=O)C(=CC1=O)C

InChI:

InChI=1/C12H14O3/c1-7(2)4-5-9-11(14)8(3)6-10(13)12(9)15/h4,6,15H,5H2,1-3H3


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.2093 kcal/mol

Physical Properties
Molecular Weight: 206.241 g/mol	logS: -2.78019	SlogP: 2.2529	Reactive groups: 1

Topological Properties
Globularity: 0.122572	Sterimol/B1: 2.0374	Sterimol/B2: 3.2529	Sterimol/B3: 3.51663
Sterimol/B4: 7.25543	Sterimol/L: 12.0447

Surface and Volume Properties
Accessible surface: 419.116	Positive charged surface: 259.844	Negative charged surface: 159.272	Volume: 205.875
Hydrophobic surface: 303.068	Hydrophilic surface: 116.048

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs03265526
PUBCHEM-ZINC05423884