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MMsINC code: MMs01339102

Type: Neutral
Formula: C₂₀H₂₀ClNO₄

SMILES:

Clc1cc(ccc1)CNCC(O)COc1cc2OC(=O)C=C(c2cc1)C

InChI:

InChI=1/C20H20ClNO4/c1-13-7-20(24)26-19-9-17(5-6-18(13)19)25-12-16(23)11-22-10-14-3-2-4-15(21)8-14/h2-9,16,22-23H,10-12H2,1H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.8661 kcal/mol

Physical Properties
Molecular Weight: 373.836 g/mol	logS: -5.21837	SlogP: 3.4582	Reactive groups: 0

Topological Properties
Globularity: 0.0297399	Sterimol/B1: 2.04136	Sterimol/B2: 3.97185	Sterimol/B3: 4.34911
Sterimol/B4: 6.41271	Sterimol/L: 20.969

Surface and Volume Properties
Accessible surface: 662.59	Positive charged surface: 363.952	Negative charged surface: 298.638	Volume: 347
Hydrophobic surface: 529.134	Hydrophilic surface: 133.456

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

MMs01339103
ENAMINE-ZINC03265014