MMsINC Database Search


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MMsINC code: MMs00831420

Type: Neutral
Formula: C₁₉H₁₆O₄

SMILES:

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

InChI:

InChI=1/C19H16O4/c1-12(2)11-22-14-8-9-16-15(10-14)17(19(20)21)18(23-16)13-6-4-3-5-7-13/h3-10H,1,11H2,2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.8539 kcal/mol

Physical Properties
Molecular Weight: 308.333 g/mol	logS: -5.75835	SlogP: 4.7529	Reactive groups: 0

Topological Properties
Globularity: 0.00801525	Sterimol/B1: 2.76727	Sterimol/B2: 2.97358	Sterimol/B3: 4.23877
Sterimol/B4: 5.40593	Sterimol/L: 18.594

Surface and Volume Properties
Accessible surface: 567.494	Positive charged surface: 307.184	Negative charged surface: 255.396	Volume: 297.75
Hydrophobic surface: 433.596	Hydrophilic surface: 133.898

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

MMs00831421
CHEMDIV-ZINC00083676