MMsINC Database Search


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MMsINC code: MMs02217028

Type: Neutral
Formula: C₁₃H₁₀ClNO₂

SMILES:

Clc1ccccc1C(=O)Nc1ccccc1O

InChI:

InChI=1/C13H10ClNO2/c14-10-6-2-1-5-9(10)13(17)15-11-7-3-4-8-12(11)16/h1-8,16H,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2171 kcal/mol

Physical Properties
Molecular Weight: 247.681 g/mol	logS: -3.72721	SlogP: 3.2979	Reactive groups: 0

Topological Properties
Globularity: 0.0221141	Sterimol/B1: 2.18717	Sterimol/B2: 2.90587	Sterimol/B3: 3.25332
Sterimol/B4: 6.1521	Sterimol/L: 14.223

Surface and Volume Properties
Accessible surface: 443.052	Positive charged surface: 221.378	Negative charged surface: 221.674	Volume: 219.5
Hydrophobic surface: 374.237	Hydrophilic surface: 68.815

Pharmacophoric Properties
Hydrogen bond donors: 2	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.