MMsINC Database Search


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MMsINC code: MMs01505276

Type: Neutral
Formula: C₁₇H₁₈ClNO₂

SMILES:

Clc1cc(C)c(NC(=O)c2ccc(OC(C)C)cc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.0717 kcal/mol

Physical Properties
Molecular Weight: 303.789 g/mol	logS: -4.95443	SlogP: 4.68792	Reactive groups: 0

Topological Properties
Globularity: 0.022243	Sterimol/B1: 1.98811	Sterimol/B2: 2.86353	Sterimol/B3: 3.36695
Sterimol/B4: 6.68989	Sterimol/L: 18.4327

Surface and Volume Properties
Accessible surface: 558.234	Positive charged surface: 296.909	Negative charged surface: 261.324	Volume: 295
Hydrophobic surface: 480.106	Hydrophilic surface: 78.128

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.