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MMsINC code: MMs02996865

Type: Tautomer
Formula: C₁₇H₁₄O₂

SMILES:

O=C(\C=C/C(=O)c1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C17H14O2/c1-13-7-9-15(10-8-13)17(19)12-11-16(18)14-5-3-2-4-6-14/h2-12H,1H3/b12-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.4124 kcal/mol

Physical Properties
Molecular Weight: 250.297 g/mol	logS: -4.76878	SlogP: 3.61682	Reactive groups: 1

Topological Properties
Globularity: 0.0154992	Sterimol/B1: 2.64803	Sterimol/B2: 3.0084	Sterimol/B3: 3.54025
Sterimol/B4: 3.91515	Sterimol/L: 17.1203

Surface and Volume Properties
Accessible surface: 499.541	Positive charged surface: 256.54	Negative charged surface: 243	Volume: 258
Hydrophobic surface: 453.952	Hydrophilic surface: 45.589

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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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Parent related molecule:

MMs02996864
PUBCHEM-ZINC03122363