MMsINC Database Search


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MMsINC code: MMs02282287

Type: Neutral
Formula: C₁₁H₁₅ClN₂O₂

SMILES:

Clc1cc(NC(=O)NCCC)c(OC)cc1

InChI:

InChI=1/C11H15ClN2O2/c1-3-6-13-11(15)14-9-7-8(12)4-5-10(9)16-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.3965 kcal/mol

Physical Properties
Molecular Weight: 242.706 g/mol	logS: -2.74184	SlogP: 2.8801	Reactive groups: 0

Topological Properties
Globularity: 0.0244125	Sterimol/B1: 2.56049	Sterimol/B2: 3.04312	Sterimol/B3: 4.99274
Sterimol/B4: 6.18308	Sterimol/L: 14.4382

Surface and Volume Properties
Accessible surface: 480.273	Positive charged surface: 316.132	Negative charged surface: 164.141	Volume: 225.75
Hydrophobic surface: 390.154	Hydrophilic surface: 90.119

Pharmacophoric Properties
Hydrogen bond donors: 2	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.