MMsINC Database Search


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MMsINC code: MMs00628414

Type: Neutral
Formula: C₁₈H₂₀ClNO₂

SMILES:

Clc1ccccc1OCC(=O)NC(C)c1cc(ccc1C)C

InChI:

InChI=1/C18H20ClNO2/c1-12-8-9-13(2)15(10-12)14(3)20-18(21)11-22-17-7-5-4-6-16(17)19/h4-10,14H,11H2,1-3H3,(H,20,21)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.7695 kcal/mol

Physical Properties
Molecular Weight: 317.816 g/mol	logS: -5.38507	SlogP: 4.30854	Reactive groups: 0

Topological Properties
Globularity: 0.0420877	Sterimol/B1: 1.98459	Sterimol/B2: 3.26974	Sterimol/B3: 3.82844
Sterimol/B4: 8.16118	Sterimol/L: 16.7117

Surface and Volume Properties
Accessible surface: 594.901	Positive charged surface: 317.49	Negative charged surface: 277.411	Volume: 312.5
Hydrophobic surface: 534.552	Hydrophilic surface: 60.349

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.