MMsINC Database Search


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MMsINC code: MMs02091855

Type: Neutral
Formula: C₁₆H₁₄O₄

SMILES:

O(C)c1cc(O)c(C(=O)\C=C\c2ccccc2)c(O)c1

InChI:

InChI=1/C16H14O4/c1-20-12-9-14(18)16(15(19)10-12)13(17)8-7-11-5-3-2-4-6-11/h2-10,18-19H,1H3/b8-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.0154 kcal/mol

Physical Properties
Molecular Weight: 270.284 g/mol	logS: -3.28999	SlogP: 3.0025	Reactive groups: 1

Topological Properties
Globularity: 0.0797316	Sterimol/B1: 2.71879	Sterimol/B2: 3.8917	Sterimol/B3: 4.1056
Sterimol/B4: 5.77521	Sterimol/L: 16.6384

Surface and Volume Properties
Accessible surface: 514.547	Positive charged surface: 306.457	Negative charged surface: 208.09	Volume: 256.75
Hydrophobic surface: 387.912	Hydrophilic surface: 126.635

Pharmacophoric Properties
Hydrogen bond donors: 2	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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Ions/Tautomers related molecules: no related molecules available.