MMsINC Database Search


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MMsINC code: MMs02588750

Type: Neutral
Formula: C₂₀H₁₇NO₄

SMILES:

O1CC(=Cc2c1cccc2)\C=C\C(=O)Nc1ccccc1C(OC)=O

InChI:

InChI=1/C20H17NO4/c1-24-20(23)16-7-3-4-8-17(16)21-19(22)11-10-14-12-15-6-2-5-9-18(15)25-13-14/h2-12H,13H2,1H3,(H,21,22)/b11-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.427 kcal/mol

Physical Properties
Molecular Weight: 335.359 g/mol	logS: -4.95705	SlogP: 3.4439	Reactive groups: 0

Topological Properties
Globularity: 0.0232234	Sterimol/B1: 1.969	Sterimol/B2: 2.49121	Sterimol/B3: 3.78223
Sterimol/B4: 8.89388	Sterimol/L: 18.2138

Surface and Volume Properties
Accessible surface: 607.763	Positive charged surface: 374.341	Negative charged surface: 233.421	Volume: 319.25
Hydrophobic surface: 519.752	Hydrophilic surface: 88.011

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.