MMsINC Database Search


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MMsINC code: MMs01257625

Type: Neutral
Formula: C₂₂H₂₃NO₄

SMILES:

O1c2c(OCC1CNCC(O)COc1cc3c(cc1)cccc3)cccc2

InChI:

InChI=1/C22H23NO4/c24-18(14-25-19-10-9-16-5-1-2-6-17(16)11-19)12-23-13-20-15-26-21-7-3-4-8-22(21)27-20/h1-11,18,20,23-24H,12-15H2/t18-,20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.963 kcal/mol

Physical Properties
Molecular Weight: 365.429 g/mol	logS: -4.92148	SlogP: 3.0091	Reactive groups: 0

Topological Properties
Globularity: 0.0162818	Sterimol/B1: 2.33932	Sterimol/B2: 4.18186	Sterimol/B3: 4.66033
Sterimol/B4: 4.76045	Sterimol/L: 22.5541

Surface and Volume Properties
Accessible surface: 677.046	Positive charged surface: 431.39	Negative charged surface: 234.585	Volume: 355.625
Hydrophobic surface: 600.023	Hydrophilic surface: 77.023

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.