MMsINC Database Search


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MMsINC code: MMs01230687

Type: Neutral
Formula: C₁₀H₁₂ClNO₂

SMILES:

Clc1cc(NC(=O)CC)ccc1OC

InChI:

InChI=1/C10H12ClNO2/c1-3-10(13)12-7-4-5-9(14-2)8(11)6-7/h4-6H,3H2,1-2H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.368 kcal/mol

Physical Properties
Molecular Weight: 213.664 g/mol	logS: -2.58077	SlogP: 2.6971	Reactive groups: 0

Topological Properties
Globularity: 0.0277115	Sterimol/B1: 2.34174	Sterimol/B2: 2.52049	Sterimol/B3: 3.01647
Sterimol/B4: 6.05918	Sterimol/L: 14.1571

Surface and Volume Properties
Accessible surface: 424.307	Positive charged surface: 266.292	Negative charged surface: 158.015	Volume: 197
Hydrophobic surface: 353.913	Hydrophilic surface: 70.394

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.