MMsINC Database Search


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MMsINC code: MMs00108890

Type: Neutral
Formula: C₁₅H₁₄N₂O₇

SMILES:

OC1=C(C(=O)C)C(N(CC(OC)=O)C1=O)c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C15H14N2O7/c1-8(18)12-13(9-4-3-5-10(6-9)17(22)23)16(7-11(19)24-2)15(21)14(12)20/h3-6,13,20H,7H2,1-2H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.9492 kcal/mol

Physical Properties
Molecular Weight: 334.284 g/mol	logS: -3.30046	SlogP: 1.1477	Reactive groups: 1

Topological Properties
Globularity: 0.259519	Sterimol/B1: 2.25189	Sterimol/B2: 4.28449	Sterimol/B3: 6.61838
Sterimol/B4: 6.80317	Sterimol/L: 13.4634

Surface and Volume Properties
Accessible surface: 530.148	Positive charged surface: 289.791	Negative charged surface: 240.356	Volume: 283.25
Hydrophobic surface: 293.205	Hydrophilic surface: 236.943

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs00108892
ASINEX-ZINC00285961