MMsINC Database Search


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MMsINC code: MMs01552747

Type: Neutral
Formula: C₂₀H₂₁ClN₂O₅

SMILES:

Clc1cc(C(OCC(=O)N2CCN(CC2)c2ccc(OC)cc2)=O)c(O)cc1

InChI:

InChI=1/C20H21ClN2O5/c1-27-16-5-3-15(4-6-16)22-8-10-23(11-9-22)19(25)13-28-20(26)17-12-14(21)2-7-18(17)24/h2-7,12,24H,8-11,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=167.008 kcal/mol

Physical Properties
Molecular Weight: 404.85 g/mol	logS: -4.1265	SlogP: 2.5598	Reactive groups: 0

Topological Properties
Globularity: 0.0477441	Sterimol/B1: 2.25912	Sterimol/B2: 4.74761	Sterimol/B3: 4.86542
Sterimol/B4: 6.23503	Sterimol/L: 21.5076

Surface and Volume Properties
Accessible surface: 672.831	Positive charged surface: 426.16	Negative charged surface: 246.672	Volume: 364.625
Hydrophobic surface: 541.63	Hydrophilic surface: 131.201

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.