MMsINC Database Search


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MMsINC code: MMs02850958

Type: Neutral
Formula: C₂₀H₂₄N₂O₆

SMILES:

Oc1ccccc1C(NCCNC(C(OC)=O)c1ccccc1O)C(OC)=O

InChI:

InChI=1/C20H24N2O6/c1-27-19(25)17(13-7-3-5-9-15(13)23)21-11-12-22-18(20(26)28-2)14-8-4-6-10-16(14)24/h3-10,17-18,21-24H,11-12H2,1-2H3/t17-,18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.075 kcal/mol

Physical Properties
Molecular Weight: 388.42 g/mol	logS: -2.75266	SlogP: 1.5964	Reactive groups: 0

Topological Properties
Globularity: 0.0582363	Sterimol/B1: 2.14317	Sterimol/B2: 3.50827	Sterimol/B3: 4.30087
Sterimol/B4: 9.4215	Sterimol/L: 17.3919

Surface and Volume Properties
Accessible surface: 690.376	Positive charged surface: 482.609	Negative charged surface: 207.767	Volume: 367.625
Hydrophobic surface: 553.751	Hydrophilic surface: 136.625

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.