MMsINC Database Search


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MMsINC code: MMs02982152

Type: Neutral
Formula: C₁₀H₁₂ClNO₂

SMILES:

Clc1ccc(cc1)CNCCC(O)=O

InChI:

InChI=1/C10H12ClNO2/c11-9-3-1-8(2-4-9)7-12-6-5-10(13)14/h1-4,12H,5-7H2,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.9472 kcal/mol

Physical Properties
Molecular Weight: 213.664 g/mol	logS: -1.73743	SlogP: 2.1707	Reactive groups: 0

Topological Properties
Globularity: 0.0671857	Sterimol/B1: 2.46008	Sterimol/B2: 2.89606	Sterimol/B3: 3.52005
Sterimol/B4: 4.82172	Sterimol/L: 15.5891

Surface and Volume Properties
Accessible surface: 432.584	Positive charged surface: 238.878	Negative charged surface: 193.706	Volume: 198.875
Hydrophobic surface: 313.116	Hydrophilic surface: 119.468

Pharmacophoric Properties
Hydrogen bond donors: 3	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.