MMsINC Database Search


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MMsINC code: MMs02834918

Type: Neutral
Formula: C₂₀H₂₃NO₅

SMILES:

O(CC)c1ccc(cc1OC)\C=C\C(=O)Nc1cc(OC)c(OC)cc1

InChI:

InChI=1/C20H23NO5/c1-5-26-17-9-6-14(12-18(17)24-3)7-11-20(22)21-15-8-10-16(23-2)19(13-15)25-4/h6-13H,5H2,1-4H3,(H,21,22)/b11-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.192 kcal/mol

Physical Properties
Molecular Weight: 357.406 g/mol	logS: -4.38942	SlogP: 3.763	Reactive groups: 0

Topological Properties
Globularity: 0.0154795	Sterimol/B1: 2.59852	Sterimol/B2: 3.42676	Sterimol/B3: 3.60605
Sterimol/B4: 7.56134	Sterimol/L: 20.8835

Surface and Volume Properties
Accessible surface: 676.703	Positive charged surface: 500.672	Negative charged surface: 176.03	Volume: 352
Hydrophobic surface: 574.979	Hydrophilic surface: 101.724

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.