MMsINC Database Search


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MMsINC code: MMs00863110

Type: Neutral
Formula: C₂₂H₂₃NO₅

SMILES:

O(C(=O)C)c1cc2c(n(c(C)c2C(OCC)=O)-c2ccc(OCC)cc2)cc1

InChI:

InChI=1/C22H23NO5/c1-5-26-17-9-7-16(8-10-17)23-14(3)21(22(25)27-6-2)19-13-18(28-15(4)24)11-12-20(19)23/h7-13H,5-6H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.239 kcal/mol

Physical Properties
Molecular Weight: 381.428 g/mol	logS: -5.14609	SlogP: 4.43962	Reactive groups: 0

Topological Properties
Globularity: 0.0436548	Sterimol/B1: 3.46583	Sterimol/B2: 3.69539	Sterimol/B3: 6.69621
Sterimol/B4: 6.86625	Sterimol/L: 17.8909

Surface and Volume Properties
Accessible surface: 702.454	Positive charged surface: 432.811	Negative charged surface: 264.368	Volume: 370.125
Hydrophobic surface: 568.62	Hydrophilic surface: 133.834

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.