MMsINC Database Search


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MMsINC code: MMs02247208

Type: Neutral
Formula: C₁₁H₁₀ClNO₂

SMILES:

Clc1c2c([nH]cc2)cc2CC(Oc12)CO

InChI:

InChI=1/C11H10ClNO2/c12-10-8-1-2-13-9(8)4-6-3-7(5-14)15-11(6)10/h1-2,4,7,13-14H,3,5H2/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.1856 kcal/mol

Physical Properties
Molecular Weight: 223.659 g/mol	logS: -2.44078	SlogP: 2.11707	Reactive groups: 0

Topological Properties
Globularity: 0.0255021	Sterimol/B1: 2.78309	Sterimol/B2: 3.04822	Sterimol/B3: 3.97747
Sterimol/B4: 5.15183	Sterimol/L: 13.5713

Surface and Volume Properties
Accessible surface: 415.182	Positive charged surface: 234.61	Negative charged surface: 175.559	Volume: 195.75
Hydrophobic surface: 298.037	Hydrophilic surface: 117.145

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.