MMsINC Database Search


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MMsINC code: MMs02272408

Type: Neutral
Formula: C₁₀H₁₀ClNO₂

SMILES:

Clc1ccc(cc1)C(=O)NOCC=C

InChI:

InChI=1/C10H10ClNO2/c1-2-7-14-12-10(13)8-3-5-9(11)6-4-8/h2-6H,1,7H2,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.9935 kcal/mol

Physical Properties
Molecular Weight: 211.648 g/mol	logS: -3.01609	SlogP: 2.1874	Reactive groups: 0

Topological Properties
Globularity: 0.0145245	Sterimol/B1: 2.09878	Sterimol/B2: 3.1175	Sterimol/B3: 3.78149
Sterimol/B4: 4.1152	Sterimol/L: 15.7892

Surface and Volume Properties
Accessible surface: 435.104	Positive charged surface: 202.312	Negative charged surface: 232.792	Volume: 194
Hydrophobic surface: 308.841	Hydrophilic surface: 126.263

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.