MMsINC Database Search


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MMsINC code: MMs01358785

Type: Neutral
Formula: C₂₂H₂₃NO₇

SMILES:

O(C(=O)C(CC)c1ccccc1)CC(=O)Nc1cc(ccc1C(OC)=O)C(OC)=O

InChI:

InChI=1/C22H23NO7/c1-4-16(14-8-6-5-7-9-14)22(27)30-13-19(24)23-18-12-15(20(25)28-2)10-11-17(18)21(26)29-3/h5-12,16H,4,13H2,1-3H3,(H,23,24)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.973 kcal/mol

Physical Properties
Molecular Weight: 413.426 g/mol	logS: -5.30496	SlogP: 2.9353	Reactive groups: 0

Topological Properties
Globularity: 0.0283852	Sterimol/B1: 3.44726	Sterimol/B2: 3.89829	Sterimol/B3: 4.15228
Sterimol/B4: 9.9793	Sterimol/L: 18.8181

Surface and Volume Properties
Accessible surface: 729.727	Positive charged surface: 503.97	Negative charged surface: 225.757	Volume: 386.5
Hydrophobic surface: 574.074	Hydrophilic surface: 155.653

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.