MMsINC Database Search


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MMsINC code: MMs01452134

Type: Neutral
Formula: C₂₃H₂₃NO₆

SMILES:

O(C)c1c(OC)cc(cc1OC)CC(OCC(=O)Nc1cc2c(cc1)cccc2)=O

InChI:

InChI=1/C23H23NO6/c1-27-19-10-15(11-20(28-2)23(19)29-3)12-22(26)30-14-21(25)24-18-9-8-16-6-4-5-7-17(16)13-18/h4-11,13H,12,14H2,1-3H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.662 kcal/mol

Physical Properties
Molecular Weight: 409.438 g/mol	logS: -5.85353	SlogP: 3.58997	Reactive groups: 1

Topological Properties
Globularity: 0.0347077	Sterimol/B1: 2.34626	Sterimol/B2: 2.81028	Sterimol/B3: 4.49394
Sterimol/B4: 9.18377	Sterimol/L: 22.5788

Surface and Volume Properties
Accessible surface: 727.241	Positive charged surface: 523.154	Negative charged surface: 193.223	Volume: 386.75
Hydrophobic surface: 624.764	Hydrophilic surface: 102.477

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.