MMsINC Database Search


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MMsINC code: MMs01355835

Type: Neutral
Formula: C₂₂H₂₃NO₆

SMILES:

O(C)c1c(OC)cc(cc1OC)CC(OCC(=O)c1c2c([nH]c1C)cccc2)=O

InChI:

InChI=1/C22H23NO6/c1-13-21(15-7-5-6-8-16(15)23-13)17(24)12-29-20(25)11-14-9-18(26-2)22(28-4)19(10-14)27-3/h5-10,23H,11-12H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.683 kcal/mol

Physical Properties
Molecular Weight: 397.427 g/mol	logS: -4.68176	SlogP: 3.47069	Reactive groups: 1

Topological Properties
Globularity: 0.0340281	Sterimol/B1: 2.55064	Sterimol/B2: 3.05468	Sterimol/B3: 4.22633
Sterimol/B4: 9.26239	Sterimol/L: 19.6076

Surface and Volume Properties
Accessible surface: 710.506	Positive charged surface: 508.507	Negative charged surface: 197.18	Volume: 378.25
Hydrophobic surface: 596.683	Hydrophilic surface: 113.823

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.