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MMsINC code: MMs01971207

Type: Neutral
Formula: C₁₆H₁₉ClN₂O₃

SMILES:

Clc1cc2N(CC(=O)NC3CCCCC3C)C(Oc2cc1)=O

InChI:

InChI=1/C16H19ClN2O3/c1-10-4-2-3-5-12(10)18-15(20)9-19-13-8-11(17)6-7-14(13)22-16(19)21/h6-8,10,12H,2-5,9H2,1H3,(H,18,20)/t10-,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.6513 kcal/mol

Physical Properties
Molecular Weight: 322.792 g/mol	logS: -4.63614	SlogP: 3.3537	Reactive groups: 0

Topological Properties
Globularity: 0.0681187	Sterimol/B1: 2.9153	Sterimol/B2: 3.31731	Sterimol/B3: 3.59511
Sterimol/B4: 7.61722	Sterimol/L: 14.9999

Surface and Volume Properties
Accessible surface: 539.798	Positive charged surface: 315.628	Negative charged surface: 224.17	Volume: 294.625
Hydrophobic surface: 429.563	Hydrophilic surface: 110.235

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.