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MMsINC code: MMs03394645

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)=79.1032 kcal/mol

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

Topological Properties
Globularity: 0.0869914	Sterimol/B1: 2.85732	Sterimol/B2: 5.06143	Sterimol/B3: 5.41916
Sterimol/B4: 5.99273	Sterimol/L: 16.4362

Surface and Volume Properties
Accessible surface: 600.995	Positive charged surface: 355.279	Negative charged surface: 242.149	Volume: 318.5
Hydrophobic surface: 509.931	Hydrophilic surface: 91.064

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: no related molecules available.