MMsINC Database Search


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MMsINC code: MMs01578993

Type: Neutral
Formula: C₁₉H₂₀ClNO₃

SMILES:

Clc1ccccc1CNC(=O)COC(=O)c1c(cc(cc1C)C)C

InChI:

InChI=1/C19H20ClNO3/c1-12-8-13(2)18(14(3)9-12)19(23)24-11-17(22)21-10-15-6-4-5-7-16(15)20/h4-9H,10-11H2,1-3H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4569 kcal/mol

Physical Properties
Molecular Weight: 345.826 g/mol	logS: -5.86313	SlogP: 4.00486	Reactive groups: 0

Topological Properties
Globularity: 0.0344803	Sterimol/B1: 2.57103	Sterimol/B2: 4.6859	Sterimol/B3: 4.80916
Sterimol/B4: 4.85561	Sterimol/L: 19.5231

Surface and Volume Properties
Accessible surface: 627.928	Positive charged surface: 342.204	Negative charged surface: 285.723	Volume: 330.25
Hydrophobic surface: 547.77	Hydrophilic surface: 80.158

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.