MMsINC Database Search


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MMsINC code: MMs01447697

Type: Neutral
Formula: C₂₀H₂₃NO₈

SMILES:

O(C)c1cc(OC)c(OC)cc1C(OCC(=O)Nc1cc(OC)cc(OC)c1)=O

InChI:

InChI=1/C20H23NO8/c1-24-13-6-12(7-14(8-13)25-2)21-19(22)11-29-20(23)15-9-17(27-4)18(28-5)10-16(15)26-3/h6-10H,11H2,1-5H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.233 kcal/mol

Physical Properties
Molecular Weight: 405.403 g/mol	logS: -4.01494	SlogP: 2.5251	Reactive groups: 0

Topological Properties
Globularity: 0.0185523	Sterimol/B1: 2.01464	Sterimol/B2: 3.32663	Sterimol/B3: 4.19072
Sterimol/B4: 8.0632	Sterimol/L: 20.8968

Surface and Volume Properties
Accessible surface: 709.759	Positive charged surface: 576.243	Negative charged surface: 133.516	Volume: 371
Hydrophobic surface: 587.511	Hydrophilic surface: 122.248

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 7	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: no related molecules available.