MMsINC Database Search


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MMsINC code: MMs02639206

Type: Neutral
Formula: C₁₇H₁₅ClN₂O₂

SMILES:

Clc1cc(C)c(OC(C(=O)n2c3c(nc2)cccc3)C)cc1

InChI:

InChI=1/C17H15ClN2O2/c1-11-9-13(18)7-8-16(11)22-12(2)17(21)20-10-19-14-5-3-4-6-15(14)20/h3-10,12H,1-2H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.856 kcal/mol

Physical Properties
Molecular Weight: 314.772 g/mol	logS: -5.15259	SlogP: 4.10582	Reactive groups: 0

Topological Properties
Globularity: 0.0483436	Sterimol/B1: 1.969	Sterimol/B2: 3.45336	Sterimol/B3: 4.0153
Sterimol/B4: 6.70509	Sterimol/L: 17.339

Surface and Volume Properties
Accessible surface: 542.798	Positive charged surface: 274.533	Negative charged surface: 268.265	Volume: 290.25
Hydrophobic surface: 468.334	Hydrophilic surface: 74.464

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.