MMsINC Database Search


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MMsINC code: MMs01199633

Type: Neutral
Formula: C₁₈H₂₀ClNO₄

SMILES:

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

InChI:

InChI=1/C18H20ClNO4/c1-10-15(11(2)20(4)16(10)18(22)23-5)17(21)12(3)24-14-8-6-13(19)7-9-14/h6-9,12H,1-5H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.9795 kcal/mol

Physical Properties
Molecular Weight: 349.814 g/mol	logS: -3.94175	SlogP: 4.09134	Reactive groups: 0

Topological Properties
Globularity: 0.0766967	Sterimol/B1: 1.969	Sterimol/B2: 3.70659	Sterimol/B3: 4.63193
Sterimol/B4: 7.17116	Sterimol/L: 18.2844

Surface and Volume Properties
Accessible surface: 601.167	Positive charged surface: 350.75	Negative charged surface: 250.417	Volume: 327.875
Hydrophobic surface: 511.387	Hydrophilic surface: 89.78

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.