MMsINC Database Search


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MMsINC code: MMs02303472

Type: Neutral
Formula: C₁₉H₁₄O₃

SMILES:

Oc1ccc(cc1)\C=C(\C(O)=O)/c1c2c(ccc1)cccc2

InChI:

InChI=1/C19H14O3/c20-15-10-8-13(9-11-15)12-18(19(21)22)17-7-3-5-14-4-1-2-6-16(14)17/h1-12,20H,(H,21,22)/b18-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.6468 kcal/mol

Physical Properties
Molecular Weight: 290.318 g/mol	logS: -5.15352	SlogP: 4.1706	Reactive groups: 0

Topological Properties
Globularity: 0.0974657	Sterimol/B1: 2.94958	Sterimol/B2: 3.54317	Sterimol/B3: 4.75659
Sterimol/B4: 7.01643	Sterimol/L: 15.5405

Surface and Volume Properties
Accessible surface: 518.368	Positive charged surface: 292.918	Negative charged surface: 217.552	Volume: 279.875
Hydrophobic surface: 402.765	Hydrophilic surface: 115.603

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02303473
NCID-ZINC01667299