MMsINC Database Search


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MMsINC code: MMs00081762

Type: Neutral
Formula: C₁₇H₁₈ClNO₂

SMILES:

Clc1ccc(cc1)Cn1c(C)c(C(=O)C)c(C(=O)C)c1C

InChI:

InChI=1/C17H18ClNO2/c1-10-16(12(3)20)17(13(4)21)11(2)19(10)9-14-5-7-15(18)8-6-14/h5-8H,9H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2792 kcal/mol

Physical Properties
Molecular Weight: 303.789 g/mol	logS: -3.47562	SlogP: 4.47824	Reactive groups: 0

Topological Properties
Globularity: 0.184406	Sterimol/B1: 2.50684	Sterimol/B2: 2.81739	Sterimol/B3: 5.86125
Sterimol/B4: 6.94135	Sterimol/L: 14.2651

Surface and Volume Properties
Accessible surface: 532.276	Positive charged surface: 262.712	Negative charged surface: 269.564	Volume: 297.5
Hydrophobic surface: 451.323	Hydrophilic surface: 80.953

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.