MMsINC Database Search


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MMsINC code: MMs03048244

Type: Neutral
Formula: C₁₅H₁₄ClNO

SMILES:

Clc1cc2CC(Nc2cc1)c1cc(OC)ccc1

InChI:

InChI=1/C15H14ClNO/c1-18-13-4-2-3-10(8-13)15-9-11-7-12(16)5-6-14(11)17-15/h2-8,15,17H,9H2,1H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.2108 kcal/mol

Physical Properties
Molecular Weight: 259.736 g/mol	logS: -3.91778	SlogP: 4.15337	Reactive groups: 0

Topological Properties
Globularity: 0.0821824	Sterimol/B1: 3.68169	Sterimol/B2: 3.76886	Sterimol/B3: 3.78046
Sterimol/B4: 4.23383	Sterimol/L: 16.0933

Surface and Volume Properties
Accessible surface: 485.841	Positive charged surface: 287.885	Negative charged surface: 197.956	Volume: 247.75
Hydrophobic surface: 450.476	Hydrophilic surface: 35.365

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