MMsINC Database Search


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MMsINC code: MMs01180807

Type: Neutral
Formula: C₂₁H₂₁NO₇

SMILES:

O1CCOC1CN(Cc1cc2OCOc2cc1)C(=O)Cc1cc2OCOc2cc1

InChI:

InChI=1/C21H21NO7/c23-20(9-14-1-3-16-18(7-14)28-12-26-16)22(11-21-24-5-6-25-21)10-15-2-4-17-19(8-15)29-13-27-17/h1-4,7-8,21H,5-6,9-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.784 kcal/mol

Physical Properties
Molecular Weight: 399.399 g/mol	logS: -3.47944	SlogP: 2.35457	Reactive groups: 0

Topological Properties
Globularity: 0.0918267	Sterimol/B1: 3.0159	Sterimol/B2: 4.016	Sterimol/B3: 6.85386
Sterimol/B4: 7.34474	Sterimol/L: 14.722

Surface and Volume Properties
Accessible surface: 632.674	Positive charged surface: 463.036	Negative charged surface: 169.638	Volume: 358.5
Hydrophobic surface: 489.267	Hydrophilic surface: 143.407

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 7	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.