MMsINC Database Search


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MMsINC code: MMs02658564

Type: Neutral
Formula: C₂₂H₂₃NO₃

SMILES:

O(C)c1ccc(cc1)-c1n(c(C)c(c1)C(OCC)=O)-c1ccc(cc1)C

InChI:

InChI=1/C22H23NO3/c1-5-26-22(24)20-14-21(17-8-12-19(25-4)13-9-17)23(16(20)3)18-10-6-15(2)7-11-18/h6-14H,5H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.325 kcal/mol

Physical Properties
Molecular Weight: 349.43 g/mol	logS: -5.48778	SlogP: 4.94644	Reactive groups: 0

Topological Properties
Globularity: 0.0443158	Sterimol/B1: 3.27684	Sterimol/B2: 3.70309	Sterimol/B3: 4.9002
Sterimol/B4: 7.36397	Sterimol/L: 16.6101

Surface and Volume Properties
Accessible surface: 640.047	Positive charged surface: 428.769	Negative charged surface: 211.279	Volume: 356.5
Hydrophobic surface: 564.573	Hydrophilic surface: 75.474

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.