MMsINC Database Search


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MMsINC code: MMs02688003

Type: Neutral
Formula: C₁₉H₂₀ClNO₃

SMILES:

Clc1ccc(OCc2ccc(cc2)C(=O)NCC2OCCC2)cc1

InChI:

InChI=1/C19H20ClNO3/c20-16-7-9-17(10-8-16)24-13-14-3-5-15(6-4-14)19(22)21-12-18-2-1-11-23-18/h3-10,18H,1-2,11-13H2,(H,21,22)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.4057 kcal/mol

Physical Properties
Molecular Weight: 345.826 g/mol	logS: -4.7786	SlogP: 4.0942	Reactive groups: 0

Topological Properties
Globularity: 0.0314593	Sterimol/B1: 2.58931	Sterimol/B2: 3.26046	Sterimol/B3: 3.5938
Sterimol/B4: 6.51302	Sterimol/L: 21.3817

Surface and Volume Properties
Accessible surface: 632.781	Positive charged surface: 370.379	Negative charged surface: 262.401	Volume: 327.5
Hydrophobic surface: 572.719	Hydrophilic surface: 60.062

Pharmacophoric Properties
Hydrogen bond donors: 1	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.