MMsINC Database Search


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MMsINC code: MMs00396305

Type: Tautomer
Formula: C₂₁H₂₇NO₆

SMILES:

O(CC)c1cc(ccc1O)C1C(C(OCC)=O)C(=NC(C)=C1C(OCC)=O)C

InChI:

InChI=1/C21H27NO6/c1-6-26-16-11-14(9-10-15(16)23)19-17(20(24)27-7-2)12(4)22-13(5)18(19)21(25)28-8-3/h9-11,17,19,23H,6-8H2,1-5H3/t17-,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.461 kcal/mol

Physical Properties
Molecular Weight: 389.448 g/mol	logS: -3.70799	SlogP: 3.3654	Reactive groups: 0

Topological Properties
Globularity: 0.282218	Sterimol/B1: 2.29131	Sterimol/B2: 4.36158	Sterimol/B3: 5.4936
Sterimol/B4: 11.4935	Sterimol/L: 14.8327

Surface and Volume Properties
Accessible surface: 667.17	Positive charged surface: 490.298	Negative charged surface: 176.872	Volume: 373.5
Hydrophobic surface: 500.988	Hydrophilic surface: 166.182

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

search links for this molecule:

Parent related molecule:

MMs00396302
ASINEX-ZINC04892319