MMsINC Database Search


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MMsINC code: MMs00279266

Type: Neutral
Formula: C₂₁H₂₅NO₆

SMILES:

O1c2cc(ccc2OC1)CNC(=O)c1cc(OCC)c(OCC)c(OCC)c1

InChI:

InChI=1/C21H25NO6/c1-4-24-18-10-15(11-19(25-5-2)20(18)26-6-3)21(23)22-12-14-7-8-16-17(9-14)28-13-27-16/h7-11H,4-6,12-13H2,1-3H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.7508 kcal/mol

Physical Properties
Molecular Weight: 387.432 g/mol	logS: -4.38678	SlogP: 3.8078	Reactive groups: 0

Topological Properties
Globularity: 0.043498	Sterimol/B1: 2.57227	Sterimol/B2: 3.03574	Sterimol/B3: 4.55117
Sterimol/B4: 9.7415	Sterimol/L: 18.2437

Surface and Volume Properties
Accessible surface: 713.171	Positive charged surface: 504.191	Negative charged surface: 208.98	Volume: 370
Hydrophobic surface: 530.824	Hydrophilic surface: 182.347

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.