MMsINC Database Search


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MMsINC code: MMs02022130

Type: Neutral
Formula: C₂₃H₂₅NO₄

SMILES:

O(Cc1ccccc1)c1ccc(OCC(O)CNc2ccc(OC)cc2)cc1

InChI:

InChI=1/C23H25NO4/c1-26-21-9-7-19(8-10-21)24-15-20(25)17-28-23-13-11-22(12-14-23)27-16-18-5-3-2-4-6-18/h2-14,20,24-25H,15-17H2,1H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.657 kcal/mol

Physical Properties
Molecular Weight: 379.456 g/mol	logS: -4.69218	SlogP: 4.3924	Reactive groups: 0

Topological Properties
Globularity: 0.0180807	Sterimol/B1: 1.98967	Sterimol/B2: 3.56944	Sterimol/B3: 3.66613
Sterimol/B4: 8.48099	Sterimol/L: 23.7877

Surface and Volume Properties
Accessible surface: 727.95	Positive charged surface: 467.401	Negative charged surface: 260.548	Volume: 376.625
Hydrophobic surface: 642.95	Hydrophilic surface: 85

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.