MMsINC Database Search


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MMsINC code: MMs00849975

Type: Neutral
Formula: C₁₇H₁₄O₄

SMILES:

o1c2c(cc(OCC)cc2)c(C(O)=O)c1-c1ccccc1

InChI:

InChI=1/C17H14O4/c1-2-20-12-8-9-14-13(10-12)15(17(18)19)16(21-14)11-6-4-3-5-7-11/h3-10H,2H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5674 kcal/mol

Physical Properties
Molecular Weight: 282.295 g/mol	logS: -5.57238	SlogP: 4.1967	Reactive groups: 0

Topological Properties
Globularity: 0.010876	Sterimol/B1: 2.79877	Sterimol/B2: 2.94156	Sterimol/B3: 4.49213
Sterimol/B4: 5.08595	Sterimol/L: 17.388

Surface and Volume Properties
Accessible surface: 522.314	Positive charged surface: 294.888	Negative charged surface: 221.736	Volume: 266.875
Hydrophobic surface: 406.176	Hydrophilic surface: 116.138

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

MMs00849976
CHEMDIV-ZINC00407136