MMsINC Database Search


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MMsINC code: MMs01451117

Type: Neutral
Formula: C₁₉H₁₈N₂O₄

SMILES:

O=C1Nc2c(N(C1)C(=O)COC(=O)c1cccc(C)c1C)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.921 kcal/mol

Physical Properties
Molecular Weight: 338.363 g/mol	logS: -4.95582	SlogP: 2.44554	Reactive groups: 0

Topological Properties
Globularity: 0.0151637	Sterimol/B1: 2.45552	Sterimol/B2: 3.25491	Sterimol/B3: 5.10084
Sterimol/B4: 5.25433	Sterimol/L: 17.8915

Surface and Volume Properties
Accessible surface: 585.724	Positive charged surface: 349.025	Negative charged surface: 236.699	Volume: 316.25
Hydrophobic surface: 452.773	Hydrophilic surface: 132.951

Pharmacophoric Properties
Hydrogen bond donors: 1	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.