MMsINC Database Search


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MMsINC code: MMs02765075

Type: Neutral
Formula: C₁₈H₂₀ClNO₅

SMILES:

Clc1cc(cc(OCC)c1OCC(=O)Nc1ccccc1OC)CO

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.856 kcal/mol

Physical Properties
Molecular Weight: 365.813 g/mol	logS: -4.36497	SlogP: 3.5235	Reactive groups: 0

Topological Properties
Globularity: 0.0560433	Sterimol/B1: 2.16413	Sterimol/B2: 2.96945	Sterimol/B3: 4.64524
Sterimol/B4: 8.93911	Sterimol/L: 17.9957

Surface and Volume Properties
Accessible surface: 650.596	Positive charged surface: 424.6	Negative charged surface: 225.997	Volume: 334.5
Hydrophobic surface: 505.148	Hydrophilic surface: 145.448

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.