MMsINC Database Search


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MMsINC code: MMs01552771

Type: Neutral
Formula: C₁₉H₂₀ClNO₄

SMILES:

Clc1cc(C(OCC(=O)NC(CCc2ccccc2)C)=O)c(O)cc1

InChI:

InChI=1/C19H20ClNO4/c1-13(7-8-14-5-3-2-4-6-14)21-18(23)12-25-19(24)16-11-15(20)9-10-17(16)22/h2-6,9-11,13,22H,7-8,12H2,1H3,(H,21,23)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.03 kcal/mol

Physical Properties
Molecular Weight: 361.825 g/mol	logS: -4.66987	SlogP: 3.33987	Reactive groups: 0

Topological Properties
Globularity: 0.0488339	Sterimol/B1: 2.24133	Sterimol/B2: 2.49169	Sterimol/B3: 5.71301
Sterimol/B4: 7.44266	Sterimol/L: 19.8318

Surface and Volume Properties
Accessible surface: 651.094	Positive charged surface: 362.17	Negative charged surface: 288.924	Volume: 340.375
Hydrophobic surface: 515.924	Hydrophilic surface: 135.17

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: no related molecules available.