MMsINC Database Search


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MMsINC code: MMs01571017

Type: Neutral
Formula: C₁₆H₁₄O₄

SMILES:

Oc1ccc2c(cccc2)c1\C=C(\C(=O)C)/C(OC)=O

InChI:

InChI=1/C16H14O4/c1-10(17)13(16(19)20-2)9-14-12-6-4-3-5-11(12)7-8-15(14)18/h3-9,18H,1-2H3/b13-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.6653 kcal/mol

Physical Properties
Molecular Weight: 270.284 g/mol	logS: -4.13666	SlogP: 2.6908	Reactive groups: 1

Topological Properties
Globularity: 0.101114	Sterimol/B1: 2.33663	Sterimol/B2: 3.82935	Sterimol/B3: 5.15257
Sterimol/B4: 6.12839	Sterimol/L: 14.1975

Surface and Volume Properties
Accessible surface: 491.623	Positive charged surface: 312.651	Negative charged surface: 170.115	Volume: 255.625
Hydrophobic surface: 398.878	Hydrophilic surface: 92.745

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.