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MMsINC code: MMs00925717

Type: Tautomer
Formula: C₂₁H₂₁NO₅

SMILES:

O(CC)c1ccc(cc1)C\1N(CCO)C(=O)C(=O)/C/1=C(\O)/c1ccccc1

InChI:

InChI=1/C21H21NO5/c1-2-27-16-10-8-14(9-11-16)18-17(19(24)15-6-4-3-5-7-15)20(25)21(26)22(18)12-13-23/h3-11,18,23-24H,2,12-13H2,1H3/b19-17+/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.3565 kcal/mol

Physical Properties
Molecular Weight: 367.401 g/mol	logS: -4.03765	SlogP: 2.5948	Reactive groups: 1

Topological Properties
Globularity: 0.151447	Sterimol/B1: 2.63889	Sterimol/B2: 3.75081	Sterimol/B3: 4.61958
Sterimol/B4: 9.91556	Sterimol/L: 15.9489

Surface and Volume Properties
Accessible surface: 623.704	Positive charged surface: 412	Negative charged surface: 211.704	Volume: 348.625
Hydrophobic surface: 459.524	Hydrophilic surface: 164.18

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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:

MMs00925715
CHEMDIV-ZINC04095389