MMsINC Database Search


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MMsINC code: MMs00628781

Type: Neutral
Formula: C₁₇H₁₈ClNO₂

SMILES:

Clc1cc(OC(C(=O)Nc2cccc(C)c2C)C)ccc1

InChI:

InChI=1/C17H18ClNO2/c1-11-6-4-9-16(12(11)2)19-17(20)13(3)21-15-8-5-7-14(18)10-15/h4-10,13H,1-3H3,(H,19,20)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.3233 kcal/mol

Physical Properties
Molecular Weight: 303.789 g/mol	logS: -5.12758	SlogP: 4.36284	Reactive groups: 0

Topological Properties
Globularity: 0.0416922	Sterimol/B1: 3.2095	Sterimol/B2: 3.49619	Sterimol/B3: 4.00613
Sterimol/B4: 5.37631	Sterimol/L: 17.4077

Surface and Volume Properties
Accessible surface: 552.2	Positive charged surface: 281.902	Negative charged surface: 270.298	Volume: 290.5
Hydrophobic surface: 496.719	Hydrophilic surface: 55.481

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.