MMsINC Database Search


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MMsINC code: MMs00513912

Type: Neutral
Formula: C₂₂H₂₃NO₄

SMILES:

O(C)c1ccc(cc1)-c1c([nH]c(C)c1C(OCC)=O)-c1ccc(OC)cc1

InChI:

InChI=1/C22H23NO4/c1-5-27-22(24)19-14(2)23-21(16-8-12-18(26-4)13-9-16)20(19)15-6-10-17(25-3)11-7-15/h6-13,23H,5H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.3548 kcal/mol

Physical Properties
Molecular Weight: 365.429 g/mol	logS: -5.77275	SlogP: 4.85102	Reactive groups: 0

Topological Properties
Globularity: 0.0968169	Sterimol/B1: 2.37179	Sterimol/B2: 5.34918	Sterimol/B3: 6.97752
Sterimol/B4: 7.05683	Sterimol/L: 17.3794

Surface and Volume Properties
Accessible surface: 662.607	Positive charged surface: 472.263	Negative charged surface: 190.344	Volume: 366
Hydrophobic surface: 562.296	Hydrophilic surface: 100.311

Pharmacophoric Properties
Hydrogen bond donors: 1	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.