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MMsINC code: MMs00435623

Type: Neutral
Formula: C₂₁H₂₁NO₅

SMILES:

O(C)c1cc(ccc1)C1N(CCOC)C(=O)C(O)=C1C(=O)c1ccccc1

InChI:

InChI=1/C21H21NO5/c1-26-12-11-22-18(15-9-6-10-16(13-15)27-2)17(20(24)21(22)25)19(23)14-7-4-3-5-8-14/h3-10,13,18,24H,11-12H2,1-2H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.8428 kcal/mol

Physical Properties
Molecular Weight: 367.401 g/mol	logS: -4.05562	SlogP: 3.0154	Reactive groups: 1

Topological Properties
Globularity: 0.164899	Sterimol/B1: 3.84712	Sterimol/B2: 4.17729	Sterimol/B3: 4.51221
Sterimol/B4: 9.00813	Sterimol/L: 15.23

Surface and Volume Properties
Accessible surface: 604.466	Positive charged surface: 414.726	Negative charged surface: 189.739	Volume: 353
Hydrophobic surface: 486.818	Hydrophilic surface: 117.648

Pharmacophoric Properties
Hydrogen bond donors: 2	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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Ions/Tautomers related molecules

MMs00435624
ASINEX-ZINC05013457