MMsINC Database Search


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MMsINC code: MMs02658050

Type: Neutral
Formula: C₁₂H₁₁NO₄

SMILES:

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

InChI:

InChI=1/C12H11NO4/c1-2-4-10(12(14)15)7-9-5-3-6-11(8-9)13(16)17/h2-3,5-8H,1,4H2,(H,14,15)/b10-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.597 kcal/mol

Physical Properties
Molecular Weight: 233.223 g/mol	logS: -3.66497	SlogP: 2.6389	Reactive groups: 0

Topological Properties
Globularity: 0.0684807	Sterimol/B1: 2.49339	Sterimol/B2: 3.79893	Sterimol/B3: 4.29932
Sterimol/B4: 4.63523	Sterimol/L: 13.549

Surface and Volume Properties
Accessible surface: 440.605	Positive charged surface: 224.89	Negative charged surface: 215.715	Volume: 212.875
Hydrophobic surface: 246.32	Hydrophilic surface: 194.285

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

MMs02658051
PUBCHEM-ZINC00336935