MMsINC Database Search


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MMsINC code: MMs01733374

Type: Neutral
Formula: C₈H₁₀ClNO₂

SMILES:

ClCc1c[nH+]c(C)c([O-])c1CO

InChI:

InChI=1/C8H10ClNO2/c1-5-8(12)7(4-11)6(2-9)3-10-5/h3,11-12H,2,4H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.0308 kcal/mol

Physical Properties
Molecular Weight: 187.626 g/mol	logS: -0.8241	SlogP: 1.71682	Reactive groups: 1

Topological Properties
Globularity: 0.0761052	Sterimol/B1: 2.4928	Sterimol/B2: 3.47255	Sterimol/B3: 3.91545
Sterimol/B4: 4.80001	Sterimol/L: 10.1841

Surface and Volume Properties
Accessible surface: 360.119	Positive charged surface: 219.362	Negative charged surface: 140.758	Volume: 165.5
Hydrophobic surface: 162.274	Hydrophilic surface: 197.845

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 1	Basic groups: 1
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.