MMsINC Database Search


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MMsINC code: MMs00964321

Type: Neutral
Formula: C₁₉H₂₀ClNO₄

SMILES:

Clc1ccccc1C1CC(=O)c2c([nH]c(C(OCCOC)=O)c2C)C1

InChI:

InChI=1/C19H20ClNO4/c1-11-17-15(21-18(11)19(23)25-8-7-24-2)9-12(10-16(17)22)13-5-3-4-6-14(13)20/h3-6,12,21H,7-10H2,1-2H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.6397 kcal/mol

Physical Properties
Molecular Weight: 361.825 g/mol	logS: -3.6277	SlogP: 3.69239	Reactive groups: 0

Topological Properties
Globularity: 0.0498793	Sterimol/B1: 1.99675	Sterimol/B2: 3.29272	Sterimol/B3: 5.15703
Sterimol/B4: 8.91587	Sterimol/L: 17.4948

Surface and Volume Properties
Accessible surface: 628.313	Positive charged surface: 402.061	Negative charged surface: 226.253	Volume: 333.375
Hydrophobic surface: 518.574	Hydrophilic surface: 109.739

Pharmacophoric Properties
Hydrogen bond donors: 1	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.