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MMsINC code: MMs00184086

Type: Tautomer
Formula: C₂₁H₂₁NO₆

SMILES:

O(C)c1cc(ccc1OC)C1N(CCO)C(=O)C(O)=C1C(=O)c1ccccc1

InChI:

InChI=1/C21H21NO6/c1-27-15-9-8-14(12-16(15)28-2)18-17(19(24)13-6-4-3-5-7-13)20(25)21(26)22(18)10-11-23/h3-9,12,18,23,25H,10-11H2,1-2H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.262 kcal/mol

Physical Properties
Molecular Weight: 383.4 g/mol	logS: -3.76082	SlogP: 2.3699	Reactive groups: 1

Topological Properties
Globularity: 0.244668	Sterimol/B1: 2.88963	Sterimol/B2: 3.32565	Sterimol/B3: 5.71772
Sterimol/B4: 8.92063	Sterimol/L: 14.4183

Surface and Volume Properties
Accessible surface: 618.827	Positive charged surface: 437.296	Negative charged surface: 181.531	Volume: 356.875
Hydrophobic surface: 458.725	Hydrophilic surface: 160.102

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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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Parent related molecule:

MMs00184085
ASINEX-ZINC00827947