MMsINC Database Search


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MMsINC code: MMs02684719

Type: Neutral
Formula: C₁₀H₁₂ClNO₂

SMILES:

Clc1ccc(cc1)C(=O)C(NO)(C)C

InChI:

InChI=1/C10H12ClNO2/c1-10(2,12-14)9(13)7-3-5-8(11)6-4-7/h3-6,12,14H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0878 kcal/mol

Physical Properties
Molecular Weight: 213.664 g/mol	logS: -2.57325	SlogP: 2.2801	Reactive groups: 0

Topological Properties
Globularity: 0.134284	Sterimol/B1: 2.60263	Sterimol/B2: 3.12311	Sterimol/B3: 4.06435
Sterimol/B4: 4.92019	Sterimol/L: 12.3506

Surface and Volume Properties
Accessible surface: 406.477	Positive charged surface: 207.824	Negative charged surface: 198.652	Volume: 196.5
Hydrophobic surface: 281.104	Hydrophilic surface: 125.373

Pharmacophoric Properties
Hydrogen bond donors: 2	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.