MMsINC Database Search


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MMsINC code: MMs00830637

Type: Neutral
Formula: C₁₉H₁₈N₂O₄

SMILES:

O(C)c1cc2c(ncc(C(OCC)=O)c2Nc2cc(O)ccc2)cc1

InChI:

InChI=1/C19H18N2O4/c1-3-25-19(23)16-11-20-17-8-7-14(24-2)10-15(17)18(16)21-12-5-4-6-13(22)9-12/h4-11,22H,3H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.355 kcal/mol

Physical Properties
Molecular Weight: 338.363 g/mol	logS: -3.99111	SlogP: 3.8693	Reactive groups: 0

Topological Properties
Globularity: 0.0850084	Sterimol/B1: 3.02688	Sterimol/B2: 3.52184	Sterimol/B3: 4.36211
Sterimol/B4: 9.46089	Sterimol/L: 16.7015

Surface and Volume Properties
Accessible surface: 598.035	Positive charged surface: 422.674	Negative charged surface: 172.5	Volume: 318.125
Hydrophobic surface: 456.765	Hydrophilic surface: 141.27

Pharmacophoric Properties
Hydrogen bond donors: 2	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.