MMsINC Database Search


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MMsINC code: MMs01370552

Type: Neutral
Formula: C₁₉H₂₀N₂O₅

SMILES:

O(C(=O)c1ccccc1NC(=O)CNc1cc(ccc1C)C(OC)=O)C

InChI:

InChI=1/C19H20N2O5/c1-12-8-9-13(18(23)25-2)10-16(12)20-11-17(22)21-15-7-5-4-6-14(15)19(24)26-3/h4-10,20H,11H2,1-3H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.015 kcal/mol

Physical Properties
Molecular Weight: 356.378 g/mol	logS: -4.1017	SlogP: 2.61882	Reactive groups: 0

Topological Properties
Globularity: 0.0235495	Sterimol/B1: 2.22169	Sterimol/B2: 2.55502	Sterimol/B3: 3.85122
Sterimol/B4: 9.38691	Sterimol/L: 17.8049

Surface and Volume Properties
Accessible surface: 647.097	Positive charged surface: 446.896	Negative charged surface: 200.201	Volume: 336.25
Hydrophobic surface: 534.722	Hydrophilic surface: 112.375

Pharmacophoric Properties
Hydrogen bond donors: 2	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.