MMsINC Database Search


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MMsINC code: MMs00073057

Type: Neutral
Formula: C₁₈H₁₆N₂O₄

SMILES:

OC1(c2c(N(CC(=O)N)C1=O)cccc2)CC(=O)c1ccccc1

InChI:

InChI=1/C18H16N2O4/c19-16(22)11-20-14-9-5-4-8-13(14)18(24,17(20)23)10-15(21)12-6-2-1-3-7-12/h1-9,24H,10-11H2,(H2,19,22)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.5713 kcal/mol

Physical Properties
Molecular Weight: 324.336 g/mol	logS: -3.66057	SlogP: 1.2906	Reactive groups: 0

Topological Properties
Globularity: 0.126506	Sterimol/B1: 2.93162	Sterimol/B2: 5.22478	Sterimol/B3: 5.39828
Sterimol/B4: 6.00559	Sterimol/L: 14.4991

Surface and Volume Properties
Accessible surface: 549.269	Positive charged surface: 312.983	Negative charged surface: 236.285	Volume: 296.375
Hydrophobic surface: 372.482	Hydrophilic surface: 176.787

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.