MMsINC Database Search


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MMsINC code: MMs01236607

Type: Neutral
Formula: C₂₂H₂₉NO₅

SMILES:

O(C)c1c(OC)cc(cc1OC)C(=O)NC(COc1ccc(cc1)C(C)C)C

InChI:

InChI=1/C22H29NO5/c1-14(2)16-7-9-18(10-8-16)28-13-15(3)23-22(24)17-11-19(25-4)21(27-6)20(12-17)26-5/h7-12,14-15H,13H2,1-6H3,(H,23,24)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.846 kcal/mol

Physical Properties
Molecular Weight: 387.476 g/mol	logS: -5.35844	SlogP: 4.0331	Reactive groups: 0

Topological Properties
Globularity: 0.043436	Sterimol/B1: 2.39373	Sterimol/B2: 3.43822	Sterimol/B3: 5.07408
Sterimol/B4: 7.85416	Sterimol/L: 20.2161

Surface and Volume Properties
Accessible surface: 712.54	Positive charged surface: 541.286	Negative charged surface: 171.254	Volume: 391.625
Hydrophobic surface: 599.196	Hydrophilic surface: 113.344

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.