MMsINC Database Search


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MMsINC code: MMs01976497

Type: Ionized
Formula: C₁₁H₇ClNO₄-

SMILES:

Clc1c2c(NC=C(C(=O)[O-])C2=O)c(OC)cc1

InChI:

InChI=1/C11H8ClNO4/c1-17-7-3-2-6(12)8-9(7)13-4-5(10(8)14)11(15)16/h2-4H,1H3,(H,13,14)(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.298 kcal/mol

Physical Properties
Molecular Weight: 252.633 g/mol	logS: -2.95821	SlogP: 0.5906	Reactive groups: 1

Topological Properties
Globularity: 0.020607	Sterimol/B1: 2.54845	Sterimol/B2: 2.72009	Sterimol/B3: 2.87877
Sterimol/B4: 7.28491	Sterimol/L: 12.0964

Surface and Volume Properties
Accessible surface: 419.874	Positive charged surface: 208.577	Negative charged surface: 211.297	Volume: 205
Hydrophobic surface: 273.287	Hydrophilic surface: 146.587

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs01976496
IFLAB-ZINC00151640