MMsINC Database Search


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MMsINC code: MMs01209069

Type: Neutral
Formula: C₁₇H₁₅ClN₂O₂

SMILES:

Clc1cc(NC(=O)C(C)C)ccc1-c1oc2c(n1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.163 kcal/mol

Physical Properties
Molecular Weight: 314.772 g/mol	logS: -6.04783	SlogP: 4.7427	Reactive groups: 0

Topological Properties
Globularity: 0.0206831	Sterimol/B1: 2.53713	Sterimol/B2: 3.22134	Sterimol/B3: 4.10726
Sterimol/B4: 5.42662	Sterimol/L: 18.1408

Surface and Volume Properties
Accessible surface: 557.118	Positive charged surface: 313.847	Negative charged surface: 243.271	Volume: 289.75
Hydrophobic surface: 451.578	Hydrophilic surface: 105.54

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.