MMsINC Database Search


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MMsINC code: MMs01620984

Type: Neutral
Formula: C₁₆H₁₆ClNO

SMILES:

Clc1cc(ccc1)C(NC(=O)c1cc(ccc1)C)C

InChI:

InChI=1/C16H16ClNO/c1-11-5-3-7-14(9-11)16(19)18-12(2)13-6-4-8-15(17)10-13/h3-10,12H,1-2H3,(H,18,19)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.4959 kcal/mol

Physical Properties
Molecular Weight: 273.763 g/mol	logS: -4.83433	SlogP: 4.23492	Reactive groups: 0

Topological Properties
Globularity: 0.0613958	Sterimol/B1: 2.84698	Sterimol/B2: 3.44848	Sterimol/B3: 4.34264
Sterimol/B4: 5.88053	Sterimol/L: 15.3377

Surface and Volume Properties
Accessible surface: 522.271	Positive charged surface: 256.115	Negative charged surface: 266.156	Volume: 270
Hydrophobic surface: 470.164	Hydrophilic surface: 52.107

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.