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MMsINC code: MMs02287762

Type: Neutral
Formula: C₁₉H₁₆O₃

SMILES:

O=C/1c2c(C\C\1=C\c1ccccc1C(O)=O)ccc(C)c2C

InChI:

InChI=1/C19H16O3/c1-11-7-8-14-10-15(18(20)17(14)12(11)2)9-13-5-3-4-6-16(13)19(21)22/h3-9H,10H2,1-2H3,(H,21,22)/b15-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.396 kcal/mol

Physical Properties
Molecular Weight: 292.334 g/mol	logS: -5.07421	SlogP: 3.82401	Reactive groups: 1

Topological Properties
Globularity: 0.0322158	Sterimol/B1: 2.49074	Sterimol/B2: 3.25129	Sterimol/B3: 4.44437
Sterimol/B4: 4.95627	Sterimol/L: 15.1725

Surface and Volume Properties
Accessible surface: 516.467	Positive charged surface: 301.433	Negative charged surface: 215.034	Volume: 283.625
Hydrophobic surface: 397.351	Hydrophilic surface: 119.116

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

MMs02287763
NCID-ZINC01647238