MMsINC Database Search


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MMsINC code: MMs02748008

Type: Neutral
Formula: C₁₄H₁₄N₂O₅

SMILES:

OC(=O)c1[nH]c2c(cc(cc2)C(O)=O)c1CCNC(=O)C

InChI:

InChI=1/C14H14N2O5/c1-7(17)15-5-4-9-10-6-8(13(18)19)2-3-11(10)16-12(9)14(20)21/h2-3,6,16H,4-5H2,1H3,(H,15,17)(H,18,19)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.717 kcal/mol

Physical Properties
Molecular Weight: 290.275 g/mol	logS: -1.98146	SlogP: 1.24287	Reactive groups: 0

Topological Properties
Globularity: 0.0479919	Sterimol/B1: 3.29501	Sterimol/B2: 3.40571	Sterimol/B3: 3.43585
Sterimol/B4: 8.4707	Sterimol/L: 14.2245

Surface and Volume Properties
Accessible surface: 517.835	Positive charged surface: 308.137	Negative charged surface: 205.195	Volume: 256
Hydrophobic surface: 247.756	Hydrophilic surface: 270.079

Pharmacophoric Properties
Hydrogen bond donors: 6	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

MMs02748009
PUBCHEM-ZINC00978692