MMsINC Database Search


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MMsINC code: MMs00607801

Type: Neutral
Formula: C₁₇H₁₈ClNO₂

SMILES:

Clc1cc(ccc1OCC)C(=O)Nc1cc(cc(c1)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3129 kcal/mol

Physical Properties
Molecular Weight: 303.789 g/mol	logS: -5.41459	SlogP: 4.60784	Reactive groups: 0

Topological Properties
Globularity: 0.0178325	Sterimol/B1: 2.79528	Sterimol/B2: 3.28747	Sterimol/B3: 4.81078
Sterimol/B4: 4.94584	Sterimol/L: 17.8719

Surface and Volume Properties
Accessible surface: 570.256	Positive charged surface: 325.108	Negative charged surface: 245.148	Volume: 293.875
Hydrophobic surface: 509.202	Hydrophilic surface: 61.054

Pharmacophoric Properties
Hydrogen bond donors: 1	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.