MMsINC Database Search


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MMsINC code: MMs00073972

Type: Neutral
Formula: C₁₆H₁₇ClN₂O₃

SMILES:

Clc1ccccc1-c1noc(C)c1C(=O)NCC1OCCC1

InChI:

InChI=1/C16H17ClN2O3/c1-10-14(16(20)18-9-11-5-4-8-21-11)15(19-22-10)12-6-2-3-7-13(12)17/h2-3,6-7,11H,4-5,8-9H2,1H3,(H,18,20)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.2514 kcal/mol

Physical Properties
Molecular Weight: 320.776 g/mol	logS: -4.31524	SlogP: 3.21222	Reactive groups: 0

Topological Properties
Globularity: 0.143361	Sterimol/B1: 2.19075	Sterimol/B2: 4.08781	Sterimol/B3: 4.43656
Sterimol/B4: 10.3363	Sterimol/L: 13.0267

Surface and Volume Properties
Accessible surface: 566.042	Positive charged surface: 325.513	Negative charged surface: 240.529	Volume: 293.125
Hydrophobic surface: 507.316	Hydrophilic surface: 58.726

Pharmacophoric Properties
Hydrogen bond donors: 1	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.