MMsINC Database Search


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MMsINC code: MMs00787599

Type: Neutral
Formula: C₁₆H₁₄N₂O₅

SMILES:

OC(=O)c1cc(NC(=O)c2cc(C)c([N+](=O)[O-])cc2)c(cc1)C

InChI:

InChI=1/C16H14N2O5/c1-9-3-4-12(16(20)21)8-13(9)17-15(19)11-5-6-14(18(22)23)10(2)7-11/h3-8H,1-2H3,(H,17,19)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.77 kcal/mol

Physical Properties
Molecular Weight: 314.297 g/mol	logS: -4.43544	SlogP: 3.16214	Reactive groups: 0

Topological Properties
Globularity: 0.0173016	Sterimol/B1: 2.03095	Sterimol/B2: 2.30823	Sterimol/B3: 3.02613
Sterimol/B4: 8.01538	Sterimol/L: 15.8866

Surface and Volume Properties
Accessible surface: 531.86	Positive charged surface: 264.762	Negative charged surface: 267.098	Volume: 278.75
Hydrophobic surface: 335.668	Hydrophilic surface: 196.192

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

MMs00787600
CHEMBRIDGE-ZINC04806810