MMsINC Database Search


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MMsINC code: MMs00460978

Type: Neutral
Formula: C₂₃H₂₉NO₅

SMILES:

O(C)c1ccc(OC)cc1-c1c2c(nc(C)c1C(OCC)=O)CC(CC2O)(C)C

InChI:

InChI=1/C23H29NO5/c1-7-29-22(26)19-13(2)24-16-11-23(3,4)12-17(25)21(16)20(19)15-10-14(27-5)8-9-18(15)28-6/h8-10,17,25H,7,11-12H2,1-6H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.228 kcal/mol

Physical Properties
Molecular Weight: 399.487 g/mol	logS: -5.218	SlogP: 4.35219	Reactive groups: 0

Topological Properties
Globularity: 0.217283	Sterimol/B1: 3.37592	Sterimol/B2: 4.7181	Sterimol/B3: 4.78028
Sterimol/B4: 9.74815	Sterimol/L: 15.2782

Surface and Volume Properties
Accessible surface: 658.022	Positive charged surface: 503.249	Negative charged surface: 154.212	Volume: 394
Hydrophobic surface: 534.231	Hydrophilic surface: 123.791

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