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MMsINC code: MMs01050505

Type: Neutral
Formula: C₁₈H₁₇ClN₂O₂

SMILES:

Clc1cc(ccc1NC(=O)CN1c2c(CCC1=O)cccc2)C

InChI:

InChI=1/C18H17ClN2O2/c1-12-6-8-15(14(19)10-12)20-17(22)11-21-16-5-3-2-4-13(16)7-9-18(21)23/h2-6,8,10H,7,9,11H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.66 kcal/mol

Physical Properties
Molecular Weight: 328.799 g/mol	logS: -4.75141	SlogP: 3.56629	Reactive groups: 0

Topological Properties
Globularity: 0.124931	Sterimol/B1: 2.67894	Sterimol/B2: 4.16183	Sterimol/B3: 5.57084
Sterimol/B4: 5.67297	Sterimol/L: 14.8969

Surface and Volume Properties
Accessible surface: 566.513	Positive charged surface: 308.224	Negative charged surface: 258.289	Volume: 305.75
Hydrophobic surface: 499.206	Hydrophilic surface: 67.307

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.