MMsINC Database Search


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MMsINC code: MMs02630189

Type: Neutral
Formula: C₁₉H₁₈N₂O₄

SMILES:

O(C(C)c1nn(c2c1cccc2)C(=O)C)c1ccccc1OC(=O)C

InChI:

InChI=1/C19H18N2O4/c1-12(24-17-10-6-7-11-18(17)25-14(3)23)19-15-8-4-5-9-16(15)21(20-19)13(2)22/h4-12H,1-3H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.873 kcal/mol

Physical Properties
Molecular Weight: 338.363 g/mol	logS: -4.60821	SlogP: 3.8572	Reactive groups: 0

Topological Properties
Globularity: 0.0956599	Sterimol/B1: 1.969	Sterimol/B2: 4.29881	Sterimol/B3: 5.37178
Sterimol/B4: 6.80242	Sterimol/L: 14.4883

Surface and Volume Properties
Accessible surface: 600.795	Positive charged surface: 331.778	Negative charged surface: 264.626	Volume: 322.875
Hydrophobic surface: 501.389	Hydrophilic surface: 99.406

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.