MMsINC Database Search


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MMsINC code: MMs00529374

Type: Neutral
Formula: C₂₂H₂₃NO₃

SMILES:

O1N=C(\C(=C\c2ccccc2OCCCCCC)\C1=O)c1ccccc1

InChI:

InChI=1/C22H23NO3/c1-2-3-4-10-15-25-20-14-9-8-13-18(20)16-19-21(23-26-22(19)24)17-11-6-5-7-12-17/h5-9,11-14,16H,2-4,10,15H2,1H3/b19-16-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.437 kcal/mol

Physical Properties
Molecular Weight: 349.43 g/mol	logS: -7.18203	SlogP: 4.9902	Reactive groups: 0

Topological Properties
Globularity: 0.0563232	Sterimol/B1: 3.43625	Sterimol/B2: 4.42041	Sterimol/B3: 4.57156
Sterimol/B4: 9.29219	Sterimol/L: 16.7708

Surface and Volume Properties
Accessible surface: 657.283	Positive charged surface: 409.436	Negative charged surface: 247.847	Volume: 353.5
Hydrophobic surface: 563.065	Hydrophilic surface: 94.218

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.