MMsINC Database Search


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MMsINC code: MMs02588728

Type: Neutral
Formula: C₁₉H₁₇NO₃

SMILES:

O1CC(=Cc2c1cccc2)\C=C\C(=O)Nc1cc(OC)ccc1

InChI:

InChI=1/C19H17NO3/c1-22-17-7-4-6-16(12-17)20-19(21)10-9-14-11-15-5-2-3-8-18(15)23-13-14/h2-12H,13H2,1H3,(H,20,21)/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.9402 kcal/mol

Physical Properties
Molecular Weight: 307.349 g/mol	logS: -4.6257	SlogP: 3.6659	Reactive groups: 0

Topological Properties
Globularity: 0.015341	Sterimol/B1: 2.3013	Sterimol/B2: 2.48904	Sterimol/B3: 3.32773
Sterimol/B4: 6.38327	Sterimol/L: 19.1212

Surface and Volume Properties
Accessible surface: 572.756	Positive charged surface: 357.681	Negative charged surface: 215.075	Volume: 299.5
Hydrophobic surface: 493.807	Hydrophilic surface: 78.949

Pharmacophoric Properties
Hydrogen bond donors: 1	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.