MMsINC Database Search


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MMsINC code: MMs03329777

Type: Neutral
Formula: C₁₀H₁₀N₂O₅

SMILES:

OC(=O)C(NC(=O)C)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C10H10N2O5/c1-6(13)11-9(10(14)15)7-2-4-8(5-3-7)12(16)17/h2-5,9H,1H3,(H,11,13)(H,14,15)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.0167 kcal/mol

Physical Properties
Molecular Weight: 238.199 g/mol	logS: -2.32444	SlogP: 0.9521	Reactive groups: 0

Topological Properties
Globularity: 0.121218	Sterimol/B1: 2.36666	Sterimol/B2: 2.89281	Sterimol/B3: 3.80518
Sterimol/B4: 6.36527	Sterimol/L: 13.6139

Surface and Volume Properties
Accessible surface: 428.968	Positive charged surface: 199.254	Negative charged surface: 229.714	Volume: 201.25
Hydrophobic surface: 222.898	Hydrophilic surface: 206.07

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

MMs03329778
PUBCHEM-ZINC05631877