MMsINC Database Search


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MMsINC code: MMs02229721

Type: Neutral
Formula: C₁₃H₁₂ClNO₄

SMILES:

Clc1cc2c([n+]([O-])c(C)c(C(OCC)=O)c2O)cc1

InChI:

InChI=1/C13H12ClNO4/c1-3-19-13(17)11-7(2)15(18)10-5-4-8(14)6-9(10)12(11)16/h4-6,16H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.1059 kcal/mol

Physical Properties
Molecular Weight: 281.695 g/mol	logS: -3.70138	SlogP: 2.31732	Reactive groups: 0

Topological Properties
Globularity: 0.0603183	Sterimol/B1: 2.12907	Sterimol/B2: 3.95396	Sterimol/B3: 4.7802
Sterimol/B4: 5.72286	Sterimol/L: 14.7612

Surface and Volume Properties
Accessible surface: 486.812	Positive charged surface: 242.951	Negative charged surface: 237.9	Volume: 242.5
Hydrophobic surface: 366.777	Hydrophilic surface: 120.035

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.