MMsINC Database Search


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MMsINC code: MMs03531884

Type: Neutral
Formula: C₂₂H₂₃NO₇

SMILES:

O(CC)c1ccc(cc1OC)\C=C/C(=O)Nc1cc(ccc1C(OC)=O)C(OC)=O

InChI:

InChI=1/C22H23NO7/c1-5-30-18-10-6-14(12-19(18)27-2)7-11-20(24)23-17-13-15(21(25)28-3)8-9-16(17)22(26)29-4/h6-13H,5H2,1-4H3,(H,23,24)/b11-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.868 kcal/mol

Physical Properties
Molecular Weight: 413.426 g/mol	logS: -5.05212	SlogP: 3.319	Reactive groups: 0

Topological Properties
Globularity: 0.0539445	Sterimol/B1: 3.00515	Sterimol/B2: 4.22784	Sterimol/B3: 5.38044
Sterimol/B4: 8.61055	Sterimol/L: 17.7038

Surface and Volume Properties
Accessible surface: 698.516	Positive charged surface: 525.594	Negative charged surface: 172.922	Volume: 386.125
Hydrophobic surface: 582.548	Hydrophilic surface: 115.968

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.