MMsINC Database Search


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MMsINC code: MMs02852301

Type: Neutral
Formula: C₁₀H₁₀ClNO₂

SMILES:

Clc1cc2c(NC(OC2(C)C)=O)cc1

InChI:

InChI=1/C10H10ClNO2/c1-10(2)7-5-6(11)3-4-8(7)12-9(13)14-10/h3-5H,1-2H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.9497 kcal/mol

Physical Properties
Molecular Weight: 211.648 g/mol	logS: -3.1749	SlogP: 3.4487	Reactive groups: 0

Topological Properties
Globularity: 0.168168	Sterimol/B1: 2.03441	Sterimol/B2: 4.60003	Sterimol/B3: 4.63262
Sterimol/B4: 5.09274	Sterimol/L: 9.98202

Surface and Volume Properties
Accessible surface: 379.625	Positive charged surface: 181.74	Negative charged surface: 197.885	Volume: 185.875
Hydrophobic surface: 258.855	Hydrophilic surface: 120.77

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.