MMsINC Database Search


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MMsINC code: MMs02289908

Type: Neutral
Formula: C₁₉H₁₈N₂O₅

SMILES:

O(Cc1ccccc1)c1cc(ccc1OC)CC1C(=O)NC(=O)NC1=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.2013 kcal/mol

Physical Properties
Molecular Weight: 354.362 g/mol	logS: -3.9823	SlogP: 2.06527	Reactive groups: 0

Topological Properties
Globularity: 0.0853155	Sterimol/B1: 1.98059	Sterimol/B2: 2.76142	Sterimol/B3: 4.54396
Sterimol/B4: 10.8144	Sterimol/L: 15.986

Surface and Volume Properties
Accessible surface: 602.188	Positive charged surface: 372.711	Negative charged surface: 229.477	Volume: 321.875
Hydrophobic surface: 415.439	Hydrophilic surface: 186.749

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.