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MMsINC code: MMs00539004

Type: Neutral
Formula: C₁₉H₂₀ClNO₄

SMILES:

Clc1ccc(cc1)C(NC(=O)COc1ccc(cc1)CC)CC(O)=O

InChI:

InChI=1/C19H20ClNO4/c1-2-13-3-9-16(10-4-13)25-12-18(22)21-17(11-19(23)24)14-5-7-15(20)8-6-14/h3-10,17H,2,11-12H2,1H3,(H,21,22)(H,23,24)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.8452 kcal/mol

Physical Properties
Molecular Weight: 361.825 g/mol	logS: -4.97692	SlogP: 3.70887	Reactive groups: 0

Topological Properties
Globularity: 0.0664754	Sterimol/B1: 2.92794	Sterimol/B2: 5.00365	Sterimol/B3: 5.93021
Sterimol/B4: 7.38332	Sterimol/L: 16.868

Surface and Volume Properties
Accessible surface: 644.021	Positive charged surface: 353.79	Negative charged surface: 290.231	Volume: 336.875
Hydrophobic surface: 489.201	Hydrophilic surface: 154.82

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs00539005
CHEMBLOCK-ZINC03626953