MMsINC Database Search


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MMsINC code: MMs02465245

Type: Neutral
Formula: C₁₁H₁₀O₄

SMILES:

OC(=O)CC(=O)\C=C(/O)\c1ccccc1

InChI:

InChI=1/C11H10O4/c12-9(7-11(14)15)6-10(13)8-4-2-1-3-5-8/h1-6,13H,7H2,(H,14,15)/b10-6-


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.4598 kcal/mol

Physical Properties
Molecular Weight: 206.197 g/mol	logS: -1.74745	SlogP: 1.6293	Reactive groups: 1

Topological Properties
Globularity: 0.00698385	Sterimol/B1: 2.097	Sterimol/B2: 2.64516	Sterimol/B3: 3.46771
Sterimol/B4: 4.42053	Sterimol/L: 14.6062

Surface and Volume Properties
Accessible surface: 408.234	Positive charged surface: 227.715	Negative charged surface: 180.519	Volume: 190.125
Hydrophobic surface: 259.17	Hydrophilic surface: 149.064

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