MMsINC Database Search


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MMsINC code: MMs00817077

Type: Neutral
Formula: C₁₉H₁₈N₂O₄

SMILES:

o1cccc1CNC(CC(O)=O)C(=O)Nc1cc2c(cc1)cccc2

InChI:

InChI=1/C19H18N2O4/c22-18(23)11-17(20-12-16-6-3-9-25-16)19(24)21-15-8-7-13-4-1-2-5-14(13)10-15/h1-10,17,20H,11-12H2,(H,21,24)(H,22,23)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.7026 kcal/mol

Physical Properties
Molecular Weight: 338.363 g/mol	logS: -4.62902	SlogP: 3.2708	Reactive groups: 0

Topological Properties
Globularity: 0.0502683	Sterimol/B1: 3.32049	Sterimol/B2: 3.49434	Sterimol/B3: 3.97176
Sterimol/B4: 6.41025	Sterimol/L: 18.1724

Surface and Volume Properties
Accessible surface: 598.865	Positive charged surface: 327.039	Negative charged surface: 261.831	Volume: 317.375
Hydrophobic surface: 464.315	Hydrophilic surface: 134.55

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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.