MMsINC Database Search


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MMsINC code: MMs01444514

Type: Neutral
Formula: C₂₁H₂₃NO₇

SMILES:

O1CCOc2c1cc(NC(=O)COC(=O)c1cc(OCC)c(OCC)cc1)cc2

InChI:

InChI=1/C21H23NO7/c1-3-25-16-7-5-14(11-18(16)26-4-2)21(24)29-13-20(23)22-15-6-8-17-19(12-15)28-10-9-27-17/h5-8,11-12H,3-4,9-10,13H2,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.608 kcal/mol

Physical Properties
Molecular Weight: 401.415 g/mol	logS: -4.76782	SlogP: 3.0507	Reactive groups: 0

Topological Properties
Globularity: 0.014032	Sterimol/B1: 2.56778	Sterimol/B2: 3.3143	Sterimol/B3: 3.34145
Sterimol/B4: 9.33241	Sterimol/L: 21.2403

Surface and Volume Properties
Accessible surface: 726	Positive charged surface: 517.654	Negative charged surface: 208.346	Volume: 372
Hydrophobic surface: 562.76	Hydrophilic surface: 163.24

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.