MMsINC Database Search


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MMsINC code: MMs02230109

Type: Neutral
Formula: C₁₃H₁₂N₂O₅

SMILES:

O=C1N(C(CCC(=O)N)C(O)=O)C(=O)c2c1cccc2

InChI:

InChI=1/C13H12N2O5/c14-10(16)6-5-9(13(19)20)15-11(17)7-3-1-2-4-8(7)12(15)18/h1-4,9H,5-6H2,(H2,14,16)(H,19,20)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.2792 kcal/mol

Physical Properties
Molecular Weight: 276.248 g/mol	logS: -2.29282	SlogP: 0.0013	Reactive groups: 0

Topological Properties
Globularity: 0.167857	Sterimol/B1: 3.86815	Sterimol/B2: 4.2268	Sterimol/B3: 4.42122
Sterimol/B4: 6.46876	Sterimol/L: 12.4025

Surface and Volume Properties
Accessible surface: 478.437	Positive charged surface: 267.441	Negative charged surface: 210.997	Volume: 236.75
Hydrophobic surface: 221.929	Hydrophilic surface: 256.508

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

MMs02230110
NCID-ZINC01569472