MMsINC Database Search


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MMsINC code: MMs01504222

Type: Neutral
Formula: C₂₀H₂₀ClNO₅

SMILES:

Clc1cc(cc(OC)c1OC)C(OC(C(=O)N1CCc2c1cccc2)C)=O

InChI:

InChI=1/C20H20ClNO5/c1-12(19(23)22-9-8-13-6-4-5-7-16(13)22)27-20(24)14-10-15(21)18(26-3)17(11-14)25-2/h4-7,10-12H,8-9H2,1-3H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.234 kcal/mol

Physical Properties
Molecular Weight: 389.835 g/mol	logS: -5.00318	SlogP: 3.49177	Reactive groups: 0

Topological Properties
Globularity: 0.0438767	Sterimol/B1: 2.35724	Sterimol/B2: 2.67453	Sterimol/B3: 5.3146
Sterimol/B4: 6.99097	Sterimol/L: 18.4459

Surface and Volume Properties
Accessible surface: 647.626	Positive charged surface: 410.571	Negative charged surface: 237.055	Volume: 353.625
Hydrophobic surface: 556.29	Hydrophilic surface: 91.336

Pharmacophoric Properties
Hydrogen bond donors: 0	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.