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MMsINC code: MMs02257588

Type: Neutral
Formula: C₁₇H₁₆O₃

SMILES:

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

InChI:

InChI=1/C17H16O3/c1-13(17(18)19)20-16-11-9-15(10-12-16)8-7-14-5-3-2-4-6-14/h2-13H,1H3,(H,18,19)/b8-7+/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.5743 kcal/mol

Physical Properties
Molecular Weight: 268.312 g/mol	logS: -4.63249	SlogP: 3.7089	Reactive groups: 0

Topological Properties
Globularity: 0.0197559	Sterimol/B1: 2.18151	Sterimol/B2: 2.98819	Sterimol/B3: 4.03335
Sterimol/B4: 5.5638	Sterimol/L: 18.071

Surface and Volume Properties
Accessible surface: 520.305	Positive charged surface: 281.403	Negative charged surface: 238.903	Volume: 268.375
Hydrophobic surface: 400.042	Hydrophilic surface: 120.263

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02257589
NCID-ZINC01605372