MMsINC Database Search


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MMsINC code: MMs00824107

Type: Neutral
Formula: C₂₀H₁₈N₂O₄

SMILES:

O=C\1N(NC(=O)/C/1=C\c1ccc(cc1)C(OC)=O)c1cc(C)c(cc1)C

InChI:

InChI=1/C20H18N2O4/c1-12-4-9-16(10-13(12)2)22-19(24)17(18(23)21-22)11-14-5-7-15(8-6-14)20(25)26-3/h4-11H,1-3H3,(H,21,23)/b17-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.449 kcal/mol

Physical Properties
Molecular Weight: 350.374 g/mol	logS: -5.52719	SlogP: 2.55144	Reactive groups: 0

Topological Properties
Globularity: 0.0215377	Sterimol/B1: 2.61206	Sterimol/B2: 2.64034	Sterimol/B3: 3.16889
Sterimol/B4: 9.34385	Sterimol/L: 17.3044

Surface and Volume Properties
Accessible surface: 612.098	Positive charged surface: 373.814	Negative charged surface: 238.283	Volume: 328.75
Hydrophobic surface: 481.652	Hydrophilic surface: 130.446

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.