MMsINC Database Search


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MMsINC code: MMs03329770

Type: Neutral
Formula: C₁₈H₁₆ClNO

SMILES:

Clc1cc2c(cc1)C(NC(=O)C)C(=C2)Cc1ccccc1

InChI:

InChI=1/C18H16ClNO/c1-12(21)20-18-15(9-13-5-3-2-4-6-13)10-14-11-16(19)7-8-17(14)18/h2-8,10-11,18H,9H2,1H3,(H,20,21)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.6112 kcal/mol

Physical Properties
Molecular Weight: 297.785 g/mol	logS: -4.73984	SlogP: 4.25237	Reactive groups: 0

Topological Properties
Globularity: 0.154819	Sterimol/B1: 2.17961	Sterimol/B2: 3.4943	Sterimol/B3: 3.976
Sterimol/B4: 10.0747	Sterimol/L: 13.5952

Surface and Volume Properties
Accessible surface: 536.119	Positive charged surface: 276.659	Negative charged surface: 259.459	Volume: 289.25
Hydrophobic surface: 498.315	Hydrophilic surface: 37.804

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.