MMsINC Database Search


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MMsINC code: MMs02291833

Type: Neutral
Formula: C₁₇H₁₄N₂O₄

SMILES:

Oc1cc(ccc1)C1=NCC(=O)N(c2c1cccc2)CC(O)=O

InChI:

InChI=1/C17H14N2O4/c20-12-5-3-4-11(8-12)17-13-6-1-2-7-14(13)19(10-16(22)23)15(21)9-18-17/h1-8,20H,9-10H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.743 kcal/mol

Physical Properties
Molecular Weight: 310.309 g/mol	logS: -3.43129	SlogP: 1.6608	Reactive groups: 0

Topological Properties
Globularity: 0.113728	Sterimol/B1: 2.44768	Sterimol/B2: 2.62555	Sterimol/B3: 4.52756
Sterimol/B4: 7.61083	Sterimol/L: 15.0004

Surface and Volume Properties
Accessible surface: 515.594	Positive charged surface: 303.774	Negative charged surface: 211.82	Volume: 279.25
Hydrophobic surface: 329.818	Hydrophilic surface: 185.776

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs02291834
NCID-ZINC01652675