MMsINC Database Search


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MMsINC code: MMs00046770

Type: Neutral
Formula: C₁₀H₁₀ClNO

SMILES:

Clc1ccc(OC(C#N)(C)C)cc1

InChI:

InChI=1/C10H10ClNO/c1-10(2,7-12)13-9-5-3-8(11)4-6-9/h3-6H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3183 kcal/mol

Physical Properties
Molecular Weight: 195.649 g/mol	logS: -3.20134	SlogP: 3.02098	Reactive groups: 0

Topological Properties
Globularity: 0.120964	Sterimol/B1: 2.32482	Sterimol/B2: 3.00332	Sterimol/B3: 4.80372
Sterimol/B4: 5.27671	Sterimol/L: 12.2398

Surface and Volume Properties
Accessible surface: 384.871	Positive charged surface: 176.143	Negative charged surface: 208.728	Volume: 183
Hydrophobic surface: 289.882	Hydrophilic surface: 94.989

Pharmacophoric Properties
Hydrogen bond donors: 0	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.