MMsINC Database Search


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MMsINC code: MMs01603710

Type: Neutral
Formula: C₁₉H₂₀ClNO₃

SMILES:

Clc1ccc(cc1)C(OCC(=O)NC(CCC)c1ccccc1)=O

InChI:

InChI=1/C19H20ClNO3/c1-2-6-17(14-7-4-3-5-8-14)21-18(22)13-24-19(23)15-9-11-16(20)12-10-15/h3-5,7-12,17H,2,6,13H2,1H3,(H,21,22)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4726 kcal/mol

Physical Properties
Molecular Weight: 345.826 g/mol	logS: -5.48557	SlogP: 4.2499	Reactive groups: 0

Topological Properties
Globularity: 0.0643033	Sterimol/B1: 2.11478	Sterimol/B2: 2.53234	Sterimol/B3: 4.89855
Sterimol/B4: 7.90206	Sterimol/L: 19.3067

Surface and Volume Properties
Accessible surface: 632.399	Positive charged surface: 342.159	Negative charged surface: 290.24	Volume: 331.5
Hydrophobic surface: 543.425	Hydrophilic surface: 88.974

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.