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MMsINC code: MMs01961680

Type: Neutral
Formula: C₁₈H₁₇ClN₂O₃

SMILES:

Clc1cc2N(CCC(=O)Nc3ccc(cc3C)C)C(Oc2cc1)=O

InChI:

InChI=1/C18H17ClN2O3/c1-11-3-5-14(12(2)9-11)20-17(22)7-8-21-15-10-13(19)4-6-16(15)24-18(21)23/h3-6,9-10H,7-8H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6284 kcal/mol

Physical Properties
Molecular Weight: 344.798 g/mol	logS: -5.3034	SlogP: 4.30444	Reactive groups: 0

Topological Properties
Globularity: 0.0584007	Sterimol/B1: 3.40144	Sterimol/B2: 4.58	Sterimol/B3: 4.90728
Sterimol/B4: 5.3063	Sterimol/L: 17.7876

Surface and Volume Properties
Accessible surface: 602.503	Positive charged surface: 318.254	Negative charged surface: 284.249	Volume: 314.5
Hydrophobic surface: 502.886	Hydrophilic surface: 99.617

Pharmacophoric Properties
Hydrogen bond donors: 1	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.