MMsINC Database Search


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MMsINC code: MMs01981029

Type: Neutral
Formula: C₁₉H₁₈N₂O₅

SMILES:

Oc1cc(cc(O)c1)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(OC)=O

InChI:

InChI=1/C19H18N2O5/c1-26-19(25)17(8-12-10-20-16-5-3-2-4-15(12)16)21-18(24)11-6-13(22)9-14(23)7-11/h2-7,9-10,17,20,22-23H,8H2,1H3,(H,21,24)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7347 kcal/mol

Physical Properties
Molecular Weight: 354.362 g/mol	logS: -3.33455	SlogP: 2.09317	Reactive groups: 0

Topological Properties
Globularity: 0.175463	Sterimol/B1: 1.98185	Sterimol/B2: 4.07303	Sterimol/B3: 4.12027
Sterimol/B4: 11.1628	Sterimol/L: 14.5247

Surface and Volume Properties
Accessible surface: 612.175	Positive charged surface: 381.758	Negative charged surface: 226.803	Volume: 326
Hydrophobic surface: 409.354	Hydrophilic surface: 202.821

Pharmacophoric Properties
Hydrogen bond donors: 4	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.