MMsINC Database Search


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MMsINC code: MMs00848107

Type: Neutral
Formula: C₁₂H₁₀ClNO

SMILES:

Clc1cc(N)c(Oc2ccccc2)cc1

InChI:

InChI=1/C12H10ClNO/c13-9-6-7-12(11(14)8-9)15-10-4-2-1-3-5-10/h1-8H,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.3355 kcal/mol

Physical Properties
Molecular Weight: 219.671 g/mol	logS: -3.62276	SlogP: 3.7145	Reactive groups: 0

Topological Properties
Globularity: 0.102752	Sterimol/B1: 3.32354	Sterimol/B2: 3.37325	Sterimol/B3: 4.16803
Sterimol/B4: 4.4694	Sterimol/L: 12.8486

Surface and Volume Properties
Accessible surface: 419.108	Positive charged surface: 217.179	Negative charged surface: 201.929	Volume: 203.5
Hydrophobic surface: 360.64	Hydrophilic surface: 58.468

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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.