MMsINC Database Search


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MMsINC code: MMs03478327

Type: Tautomer
Formula: C₁₉H₁₈N₂O₅

SMILES:

Oc1cc(ccc1)C1N(CCOC)C(=O)C(=O)C1C(=O)c1ccncc1

InChI:

InChI=1/C19H18N2O5/c1-26-10-9-21-16(13-3-2-4-14(22)11-13)15(18(24)19(21)25)17(23)12-5-7-20-8-6-12/h2-8,11,15-16,22H,9-10H2,1H3/t15-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.093 kcal/mol

Physical Properties
Molecular Weight: 354.362 g/mol	logS: -2.28349	SlogP: 1.4806	Reactive groups: 0

Topological Properties
Globularity: 0.22887	Sterimol/B1: 3.15469	Sterimol/B2: 4.31409	Sterimol/B3: 5.0454
Sterimol/B4: 6.02226	Sterimol/L: 13.7703

Surface and Volume Properties
Accessible surface: 533.73	Positive charged surface: 379.626	Negative charged surface: 154.104	Volume: 322.625
Hydrophobic surface: 380.284	Hydrophilic surface: 153.446

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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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Parent related molecule:

MMs03478326
PUBCHEM-ZINC05986144