MMsINC Database Search


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MMsINC code: MMs00696814

Type: Neutral
Formula: C₂₀H₂₁NO₄

SMILES:

O1CCOc2c1cc(NC(=O)\C=C\c1ccc(OCCC)cc1)cc2

InChI:

InChI=1/C20H21NO4/c1-2-11-23-17-7-3-15(4-8-17)5-10-20(22)21-16-6-9-18-19(14-16)25-13-12-24-18/h3-10,14H,2,11-13H2,1H3,(H,21,22)/b10-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.8629 kcal/mol

Physical Properties
Molecular Weight: 339.391 g/mol	logS: -4.68965	SlogP: 3.8985	Reactive groups: 0

Topological Properties
Globularity: 0.0122974	Sterimol/B1: 2.6631	Sterimol/B2: 3.03573	Sterimol/B3: 3.34476
Sterimol/B4: 6.12515	Sterimol/L: 22.4974

Surface and Volume Properties
Accessible surface: 640.473	Positive charged surface: 427.531	Negative charged surface: 212.942	Volume: 330.875
Hydrophobic surface: 543.255	Hydrophilic surface: 97.218

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.