MMsINC Database Search


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MMsINC code: MMs02405019

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)=95.2677 kcal/mol

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

Topological Properties
Globularity: 0.272632	Sterimol/B1: 2.78883	Sterimol/B2: 3.04648	Sterimol/B3: 6.29646
Sterimol/B4: 7.66604	Sterimol/L: 12.2462

Surface and Volume Properties
Accessible surface: 496.32	Positive charged surface: 279.141	Negative charged surface: 214.111	Volume: 277.75
Hydrophobic surface: 360.598	Hydrophilic surface: 135.722

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

search links for this molecule:

Ions/Tautomers related molecules

MMs02405020
NCID-ZINC04777799