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MMsINC code: MMs01318535

Type: Neutral
Formula: C₂₀H₂₁NO₆

SMILES:

O(C)c1c(OC)cc(cc1OC)\C=C\C(=O)N(C)c1ccccc1C(O)=O

InChI:

InChI=1/C20H21NO6/c1-21(15-8-6-5-7-14(15)20(23)24)18(22)10-9-13-11-16(25-2)19(27-4)17(12-13)26-3/h5-12H,1-4H3,(H,23,24)/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.606 kcal/mol

Physical Properties
Molecular Weight: 371.389 g/mol	logS: -3.87524	SlogP: 3.0868	Reactive groups: 0

Topological Properties
Globularity: 0.0755437	Sterimol/B1: 4.06712	Sterimol/B2: 4.15922	Sterimol/B3: 5.47086
Sterimol/B4: 7.41123	Sterimol/L: 18.4122

Surface and Volume Properties
Accessible surface: 644.5	Positive charged surface: 471.155	Negative charged surface: 173.345	Volume: 346.75
Hydrophobic surface: 525.962	Hydrophilic surface: 118.538

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs01318536
ENAMINE-ZINC03229987