MMsINC Database Search


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MMsINC code: MMs00135528

Type: Neutral
Formula: C₁₅H₁₇ClN₂O₃

SMILES:

Clc1ccccc1-c1noc(C)c1C(=O)NC(COC)C

InChI:

InChI=1/C15H17ClN2O3/c1-9(8-20-3)17-15(19)13-10(2)21-18-14(13)11-6-4-5-7-12(11)16/h4-7,9H,8H2,1-3H3,(H,17,19)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.7529 kcal/mol

Physical Properties
Molecular Weight: 308.765 g/mol	logS: -4.09007	SlogP: 3.06812	Reactive groups: 0

Topological Properties
Globularity: 0.220875	Sterimol/B1: 2.49324	Sterimol/B2: 4.26109	Sterimol/B3: 4.51406
Sterimol/B4: 9.00634	Sterimol/L: 11.8359

Surface and Volume Properties
Accessible surface: 545.261	Positive charged surface: 318.923	Negative charged surface: 226.339	Volume: 285.875
Hydrophobic surface: 477.521	Hydrophilic surface: 67.74

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.