MMsINC Database Search


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MMsINC code: MMs00838566

Type: Neutral
Formula: C₁₇H₁₄N₂O₄

SMILES:

O=C1N(CCc2ccccc2)C(=O)Nc2c1ccc(c2)C(O)=O

InChI:

InChI=1/C17H14N2O4/c20-15-13-7-6-12(16(21)22)10-14(13)18-17(23)19(15)9-8-11-4-2-1-3-5-11/h1-7,10H,8-9H2,(H,18,23)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.5856 kcal/mol

Physical Properties
Molecular Weight: 310.309 g/mol	logS: -3.63068	SlogP: 2.61517	Reactive groups: 0

Topological Properties
Globularity: 0.0147485	Sterimol/B1: 2.65282	Sterimol/B2: 2.84602	Sterimol/B3: 3.73741
Sterimol/B4: 4.6793	Sterimol/L: 18.3718

Surface and Volume Properties
Accessible surface: 531.058	Positive charged surface: 294.748	Negative charged surface: 236.31	Volume: 280.625
Hydrophobic surface: 348.417	Hydrophilic surface: 182.641

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

MMs00838567
CHEMDIV-ZINC00201450