MMsINC Database Search


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MMsINC code: MMs01569820

Type: Neutral
Formula: C₂₀H₂₂N₂O₆

SMILES:

O(C)c1cc(C(OCC(=O)N(CC(=O)Nc2ccc(cc2)C)C)=O)c(O)cc1

InChI:

InChI=1/C20H22N2O6/c1-13-4-6-14(7-5-13)21-18(24)11-22(2)19(25)12-28-20(26)16-10-15(27-3)8-9-17(16)23/h4-10,23H,11-12H2,1-3H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.268 kcal/mol

Physical Properties
Molecular Weight: 386.404 g/mol	logS: -3.99197	SlogP: 1.96312	Reactive groups: 0

Topological Properties
Globularity: 0.0535574	Sterimol/B1: 2.59029	Sterimol/B2: 2.79275	Sterimol/B3: 5.2146
Sterimol/B4: 9.05625	Sterimol/L: 19.1359

Surface and Volume Properties
Accessible surface: 688.264	Positive charged surface: 470.761	Negative charged surface: 217.503	Volume: 361.5
Hydrophobic surface: 529.157	Hydrophilic surface: 159.107

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.