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MMsINC code: MMs00925716

Type: Tautomer
Formula: C₂₁H₂₁NO₅

SMILES:

O(CC)c1ccc(cc1)C1N(CCO)C(=O)C(O)=C1C(=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/h3-11,18,23,25H,2,12-13H2,1H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.1911 kcal/mol

Physical Properties
Molecular Weight: 367.401 g/mol	logS: -4.03765	SlogP: 2.7514	Reactive groups: 1

Topological Properties
Globularity: 0.165604	Sterimol/B1: 3.56208	Sterimol/B2: 5.12003	Sterimol/B3: 5.30435
Sterimol/B4: 7.64294	Sterimol/L: 15.6956

Surface and Volume Properties
Accessible surface: 629.596	Positive charged surface: 398.777	Negative charged surface: 230.819	Volume: 349.25
Hydrophobic surface: 453.784	Hydrophilic surface: 175.812

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