MMsINC Database Search


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MMsINC code: MMs03481362

Type: Neutral
Formula: C₁₉H₁₈N₂O₄

SMILES:

o1cccc1N(C(Cc1c2c([nH]c1)cccc2)C(OC)=O)C(=O)C=C

InChI:

InChI=1/C19H18N2O4/c1-3-17(22)21(18-9-6-10-25-18)16(19(23)24-2)11-13-12-20-15-8-5-4-7-14(13)15/h3-10,12,16,20H,1,11H2,2H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.809 kcal/mol

Physical Properties
Molecular Weight: 338.363 g/mol	logS: -4.41456	SlogP: 3.06417	Reactive groups: 0

Topological Properties
Globularity: 0.310229	Sterimol/B1: 2.96799	Sterimol/B2: 3.50362	Sterimol/B3: 6.16391
Sterimol/B4: 7.39496	Sterimol/L: 13.7256

Surface and Volume Properties
Accessible surface: 551.093	Positive charged surface: 330.871	Negative charged surface: 217.192	Volume: 320.5
Hydrophobic surface: 419.493	Hydrophilic surface: 131.6

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.