MMsINC Database Search


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MMsINC code: MMs00123194

Type: Neutral
Formula: C₁₇H₁₄N₂O₄

SMILES:

OC=1c2c(N(C)C(=O)C=1C(=O)Nc1cc(O)ccc1)cccc2

InChI:

InChI=1/C17H14N2O4/c1-19-13-8-3-2-7-12(13)15(21)14(17(19)23)16(22)18-10-5-4-6-11(20)9-10/h2-9,20-21H,1H3,(H,18,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.9321 kcal/mol

Physical Properties
Molecular Weight: 310.309 g/mol	logS: -3.42735	SlogP: 2.2764	Reactive groups: 0

Topological Properties
Globularity: 0.0173623	Sterimol/B1: 2.24047	Sterimol/B2: 2.37477	Sterimol/B3: 3.29488
Sterimol/B4: 7.39665	Sterimol/L: 16.2566

Surface and Volume Properties
Accessible surface: 527.179	Positive charged surface: 316.877	Negative charged surface: 210.301	Volume: 279.625
Hydrophobic surface: 379.894	Hydrophilic surface: 147.285

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.