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MMsINC code: MMs02617714

Type: Neutral
Formula: C₂₀H₁₉NO₃

SMILES:

O(CCn1cc(c2c1cccc2)\C=C\C(O)=O)c1ccc(cc1)C

InChI:

InChI=1/C20H19NO3/c1-15-6-9-17(10-7-15)24-13-12-21-14-16(8-11-20(22)23)18-4-2-3-5-19(18)21/h2-11,14H,12-13H2,1H3,(H,22,23)/b11-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.0631 kcal/mol

Physical Properties
Molecular Weight: 321.376 g/mol	logS: -4.36265	SlogP: 4.39292	Reactive groups: 0

Topological Properties
Globularity: 0.0807846	Sterimol/B1: 2.40832	Sterimol/B2: 5.25488	Sterimol/B3: 5.46407
Sterimol/B4: 7.2302	Sterimol/L: 17.4029

Surface and Volume Properties
Accessible surface: 612.738	Positive charged surface: 337.932	Negative charged surface: 269.06	Volume: 320.375
Hydrophobic surface: 491.503	Hydrophilic surface: 121.235

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

MMs02617715
PHARMEK-ZINC00304470