MMsINC Database Search


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MMsINC code: MMs02268672

Type: Neutral
Formula: C₁₉H₁₆O₄

SMILES:

O1c2c(cc(C)c(C)c2C(O)=O)C(=O)C=C1c1cc(ccc1)C

InChI:

InChI=1/C19H16O4/c1-10-5-4-6-13(7-10)16-9-15(20)14-8-11(2)12(3)17(19(21)22)18(14)23-16/h4-9H,1-3H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.1519 kcal/mol

Physical Properties
Molecular Weight: 308.333 g/mol	logS: -5.93965	SlogP: 3.92626	Reactive groups: 1

Topological Properties
Globularity: 0.0145103	Sterimol/B1: 2.82428	Sterimol/B2: 2.91798	Sterimol/B3: 2.93439
Sterimol/B4: 7.74875	Sterimol/L: 15.1309

Surface and Volume Properties
Accessible surface: 537.434	Positive charged surface: 285.951	Negative charged surface: 251.482	Volume: 293.75
Hydrophobic surface: 417.111	Hydrophilic surface: 120.323

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

MMs02268673
NCID-ZINC01620492