MMsINC Database Search


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MMsINC code: MMs00609751

Type: Neutral
Formula: C₂₂H₂₃NO₃

SMILES:

O(Cc1ccccc1)c1c(cccc1OCC)CNc1ccc(O)cc1

InChI:

InChI=1/C22H23NO3/c1-2-25-21-10-6-9-18(15-23-19-11-13-20(24)14-12-19)22(21)26-16-17-7-4-3-5-8-17/h3-14,23-24H,2,15-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.6227 kcal/mol

Physical Properties
Molecular Weight: 349.43 g/mol	logS: -4.78316	SlogP: 5.5148	Reactive groups: 0

Topological Properties
Globularity: 0.0655175	Sterimol/B1: 3.56639	Sterimol/B2: 3.63985	Sterimol/B3: 6.56678
Sterimol/B4: 6.87877	Sterimol/L: 17.22

Surface and Volume Properties
Accessible surface: 628.895	Positive charged surface: 390.959	Negative charged surface: 237.936	Volume: 353.375
Hydrophobic surface: 529.375	Hydrophilic surface: 99.52

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.