MMsINC Database Search


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MMsINC code: MMs00589628

Type: Neutral
Formula: C₁₇H₁₈ClNO₂

SMILES:

Clc1cc(NC(=O)COc2cccc(C)c2C)ccc1C

InChI:

InChI=1/C17H18ClNO2/c1-11-5-4-6-16(13(11)3)21-10-17(20)19-14-8-7-12(2)15(18)9-14/h4-9H,10H2,1-3H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.7754 kcal/mol

Physical Properties
Molecular Weight: 303.789 g/mol	logS: -4.96084	SlogP: 4.28276	Reactive groups: 0

Topological Properties
Globularity: 0.0156279	Sterimol/B1: 2.7958	Sterimol/B2: 2.99845	Sterimol/B3: 3.04907
Sterimol/B4: 5.8496	Sterimol/L: 17.7668

Surface and Volume Properties
Accessible surface: 562.196	Positive charged surface: 312.598	Negative charged surface: 249.598	Volume: 292.375
Hydrophobic surface: 513.722	Hydrophilic surface: 48.474

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.