MMsINC Database Search


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MMsINC code: MMs02477522

Type: Neutral
Formula: C₁₀H₁₀ClNO₃

SMILES:

Clc1ccc(cc1)C(=O)CCC(=O)NO

InChI:

InChI=1/C10H10ClNO3/c11-8-3-1-7(2-4-8)9(13)5-6-10(14)12-15/h1-4,15H,5-6H2,(H,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.9924 kcal/mol

Physical Properties
Molecular Weight: 227.647 g/mol	logS: -2.26987	SlogP: 1.8083	Reactive groups: 0

Topological Properties
Globularity: 0.0107657	Sterimol/B1: 2.3741	Sterimol/B2: 2.376	Sterimol/B3: 2.54377
Sterimol/B4: 5.26873	Sterimol/L: 15.8327

Surface and Volume Properties
Accessible surface: 426.192	Positive charged surface: 211.393	Negative charged surface: 214.798	Volume: 196.125
Hydrophobic surface: 269.916	Hydrophilic surface: 156.276

Pharmacophoric Properties
Hydrogen bond donors: 2	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.