MMsINC Database Search


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MMsINC code: MMs01719490

Type: Neutral
Formula: C₁₈H₂₀ClNO₅

SMILES:

Clc1cc(cc2OCCOc12)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)25-8-12-6-13(19)17-14(7-12)23-4-5-24-17/h6-7,11,20-21H,4-5,8H2,1-3H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.2526 kcal/mol

Physical Properties
Molecular Weight: 365.813 g/mol	logS: -3.68663	SlogP: 3.82834	Reactive groups: 0

Topological Properties
Globularity: 0.0576132	Sterimol/B1: 2.07476	Sterimol/B2: 3.01611	Sterimol/B3: 6.13706
Sterimol/B4: 7.02203	Sterimol/L: 18.1677

Surface and Volume Properties
Accessible surface: 622.54	Positive charged surface: 387.953	Negative charged surface: 234.587	Volume: 327
Hydrophobic surface: 480.231	Hydrophilic surface: 142.309

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.