MMsINC Database Search


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MMsINC code: MMs01199250

Type: Neutral
Formula: C₁₉H₂₂ClNO₄

SMILES:

Clc1ccc(OC(C(=O)c2c(C)c(n(CC)c2C)C(OC)=O)C)cc1

InChI:

InChI=1/C19H22ClNO4/c1-6-21-12(3)16(11(2)17(21)19(23)24-5)18(22)13(4)25-15-9-7-14(20)8-10-15/h7-10,13H,6H2,1-5H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.5301 kcal/mol

Physical Properties
Molecular Weight: 363.841 g/mol	logS: -4.26896	SlogP: 4.48144	Reactive groups: 0

Topological Properties
Globularity: 0.072603	Sterimol/B1: 3.21896	Sterimol/B2: 3.5551	Sterimol/B3: 4.30724
Sterimol/B4: 6.52199	Sterimol/L: 17.7253

Surface and Volume Properties
Accessible surface: 624.46	Positive charged surface: 359.642	Negative charged surface: 264.817	Volume: 348.125
Hydrophobic surface: 520.345	Hydrophilic surface: 104.115

Pharmacophoric Properties
Hydrogen bond donors: 0	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.