MMsINC Database Search


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MMsINC code: MMs00108225

Type: Neutral
Formula: C₁₇H₁₆N₂O₄

SMILES:

Oc1ccc2c(cccc2)c1C1NC(=O)NC(C)=C1C(OC)=O

InChI:

InChI=1/C17H16N2O4/c1-9-13(16(21)23-2)15(19-17(22)18-9)14-11-6-4-3-5-10(11)7-8-12(14)20/h3-8,15,20H,1-2H3,(H2,18,19,22)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.2375 kcal/mol

Physical Properties
Molecular Weight: 312.325 g/mol	logS: -4.03349	SlogP: 2.4418	Reactive groups: 0

Topological Properties
Globularity: 0.225352	Sterimol/B1: 3.23478	Sterimol/B2: 4.26259	Sterimol/B3: 4.48975
Sterimol/B4: 5.78722	Sterimol/L: 13.0862

Surface and Volume Properties
Accessible surface: 492.196	Positive charged surface: 310.988	Negative charged surface: 175.964	Volume: 283.625
Hydrophobic surface: 356.59	Hydrophilic surface: 135.606

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.