MMsINC Database Search


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MMsINC code: MMs03161344

Type: Neutral
Formula: C₁₃H₁₂ClNO

SMILES:

Clc1ccc(cc1)CNc1ccccc1O

InChI:

InChI=1/C13H12ClNO/c14-11-7-5-10(6-8-11)9-15-12-3-1-2-4-13(12)16/h1-8,15-16H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.7468 kcal/mol

Physical Properties
Molecular Weight: 233.698 g/mol	logS: -3.32158	SlogP: 3.9241	Reactive groups: 0

Topological Properties
Globularity: 0.0856527	Sterimol/B1: 2.46045	Sterimol/B2: 3.49182	Sterimol/B3: 3.78779
Sterimol/B4: 5.54168	Sterimol/L: 15.3663

Surface and Volume Properties
Accessible surface: 464.872	Positive charged surface: 233.325	Negative charged surface: 231.547	Volume: 221.75
Hydrophobic surface: 403.227	Hydrophilic surface: 61.645

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.