MMsINC Database Search


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MMsINC code: MMs01719440

Type: Neutral
Formula: C₁₈H₂₀ClNO₅

SMILES:

Clc1cc(c2OCOCc2c1)COC(=O)c1[nH]c(C)c(C(O)C)c1C

InChI:

InChI=1/C18H20ClNO5/c1-9-15(11(3)21)10(2)20-16(9)18(22)24-7-13-5-14(19)4-12-6-23-8-25-17(12)13/h4-5,11,20-21H,6-8H2,1-3H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.6267 kcal/mol

Physical Properties
Molecular Weight: 365.813 g/mol	logS: -3.45795	SlogP: 4.19004	Reactive groups: 0

Topological Properties
Globularity: 0.0211453	Sterimol/B1: 1.969	Sterimol/B2: 2.68354	Sterimol/B3: 3.61949
Sterimol/B4: 8.72332	Sterimol/L: 17.5109

Surface and Volume Properties
Accessible surface: 616.138	Positive charged surface: 379.604	Negative charged surface: 236.534	Volume: 331.625
Hydrophobic surface: 438.139	Hydrophilic surface: 177.999

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