MMsINC Database Search


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MMsINC code: MMs02845206

Type: Neutral
Formula: C₁₀H₁₂ClNO₃

SMILES:

Clc1cc(C)c(OCC(=O)NOC)cc1

InChI:

InChI=1/C10H12ClNO3/c1-7-5-8(11)3-4-9(7)15-6-10(13)12-14-2/h3-5H,6H2,1-2H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6926 kcal/mol

Physical Properties
Molecular Weight: 229.663 g/mol	logS: -2.75715	SlogP: 1.70482	Reactive groups: 0

Topological Properties
Globularity: 0.0141356	Sterimol/B1: 1.969	Sterimol/B2: 2.37894	Sterimol/B3: 2.51208
Sterimol/B4: 6.82597	Sterimol/L: 15.6584

Surface and Volume Properties
Accessible surface: 452.585	Positive charged surface: 268.15	Negative charged surface: 184.434	Volume: 205.5
Hydrophobic surface: 377.448	Hydrophilic surface: 75.137

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.