MMsINC Database Search


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MMsINC code: MMs00113400

Type: Neutral
Formula: C₁₉H₁₈N₂O₄

SMILES:

OC1(c2c(N(CC(=O)N)C1=O)cccc2)CC(=O)c1ccc(cc1)C

InChI:

InChI=1/C19H18N2O4/c1-12-6-8-13(9-7-12)16(22)10-19(25)14-4-2-3-5-15(14)21(18(19)24)11-17(20)23/h2-9,25H,10-11H2,1H3,(H2,20,23)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.3691 kcal/mol

Physical Properties
Molecular Weight: 338.363 g/mol	logS: -4.13449	SlogP: 1.59902	Reactive groups: 0

Topological Properties
Globularity: 0.10709	Sterimol/B1: 2.43223	Sterimol/B2: 5.39455	Sterimol/B3: 5.48343
Sterimol/B4: 5.92924	Sterimol/L: 15.6416

Surface and Volume Properties
Accessible surface: 574.661	Positive charged surface: 337.724	Negative charged surface: 236.937	Volume: 313.75
Hydrophobic surface: 396.339	Hydrophilic surface: 178.322

Pharmacophoric Properties
Hydrogen bond donors: 2	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.