MMsINC Database Search


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MMsINC code: MMs01823366

Type: Neutral
Formula: C₂₂H₁₉NO₃

SMILES:

O(CC(OCCn1c2c(c3c1cccc3)cccc2)=O)c1ccccc1

InChI:

InChI=1/C22H19NO3/c24-22(16-26-17-8-2-1-3-9-17)25-15-14-23-20-12-6-4-10-18(20)19-11-5-7-13-21(19)23/h1-13H,14-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.5592 kcal/mol

Physical Properties
Molecular Weight: 345.398 g/mol	logS: -5.66836	SlogP: 4.6831	Reactive groups: 1

Topological Properties
Globularity: 0.0398276	Sterimol/B1: 3.53819	Sterimol/B2: 4.12523	Sterimol/B3: 5.96381
Sterimol/B4: 5.96876	Sterimol/L: 18.9806

Surface and Volume Properties
Accessible surface: 643.978	Positive charged surface: 353.9	Negative charged surface: 278.154	Volume: 340.875
Hydrophobic surface: 591.229	Hydrophilic surface: 52.749

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.