MMsINC Database Search


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MMsINC code: MMs01634959

Type: Tautomer
Formula: C₂₀H₂₅NO₅

SMILES:

O(CC)c1cc(ccc1C)C1C(C(OC)=O)C(=NC(C)=C1C(OC)=O)C

InChI:

InChI=1/C20H25NO5/c1-7-26-15-10-14(9-8-11(15)2)18-16(19(22)24-5)12(3)21-13(4)17(18)20(23)25-6/h8-10,16,18H,7H2,1-6H3/t16-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.403 kcal/mol

Physical Properties
Molecular Weight: 359.422 g/mol	logS: -3.57599	SlogP: 3.18802	Reactive groups: 0

Topological Properties
Globularity: 0.329351	Sterimol/B1: 3.46223	Sterimol/B2: 5.76982	Sterimol/B3: 6.44678
Sterimol/B4: 7.44007	Sterimol/L: 13.7708

Surface and Volume Properties
Accessible surface: 626.658	Positive charged surface: 488.533	Negative charged surface: 138.125	Volume: 351.125
Hydrophobic surface: 555.61	Hydrophilic surface: 71.048

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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:

MMs01634956
ENAMINE-ZINC05696064