MMsINC Database Search


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MMsINC code: MMs02196428

Type: Neutral
Formula: C₇H₇Cl₂NO

SMILES:

Clc1c(C)c(Cl)cc(O)c1N

InChI:

InChI=1/C7H7Cl2NO/c1-3-4(8)2-5(11)7(10)6(3)9/h2,11H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.6275 kcal/mol

Physical Properties
Molecular Weight: 192.045 g/mol	logS: -2.37286	SlogP: 2.58962	Reactive groups: 0

Topological Properties
Globularity: 0.0271912	Sterimol/B1: 2.04562	Sterimol/B2: 2.49603	Sterimol/B3: 4.224
Sterimol/B4: 5.01601	Sterimol/L: 9.23188

Surface and Volume Properties
Accessible surface: 340.003	Positive charged surface: 157.255	Negative charged surface: 182.749	Volume: 156.125
Hydrophobic surface: 244.272	Hydrophilic surface: 95.731

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