MMsINC Database Search


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MMsINC code: MMs03329786

Type: Neutral
Formula: C₁₇H₁₄ClNO

SMILES:

Clc1cc2c(cc1)C(NC(=O)C)C(=C2)c1ccccc1

InChI:

InChI=1/C17H14ClNO/c1-11(20)19-17-15-8-7-14(18)9-13(15)10-16(17)12-5-3-2-4-6-12/h2-10,17H,1H3,(H,19,20)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.4822 kcal/mol

Physical Properties
Molecular Weight: 283.758 g/mol	logS: -4.67837	SlogP: 4.1669	Reactive groups: 0

Topological Properties
Globularity: 0.126639	Sterimol/B1: 2.36963	Sterimol/B2: 2.86195	Sterimol/B3: 4.38916
Sterimol/B4: 8.70876	Sterimol/L: 14.855

Surface and Volume Properties
Accessible surface: 514.616	Positive charged surface: 256.641	Negative charged surface: 257.975	Volume: 273.875
Hydrophobic surface: 478.665	Hydrophilic surface: 35.951

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.