MMsINC Database Search


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MMsINC code: MMs02382446

Type: Neutral
Formula: C₂₀H₂₃NO₅

SMILES:

O(C)c1c(OC)c-2c(cc1OC)CCC(NC(=O)C)c1cc(O)ccc1-2

InChI:

InChI=1/C20H23NO5/c1-11(22)21-16-8-5-12-9-17(24-2)19(25-3)20(26-4)18(12)14-7-6-13(23)10-15(14)16/h6-7,9-10,16,23H,5,8H2,1-4H3,(H,21,22)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.669 kcal/mol

Physical Properties
Molecular Weight: 357.406 g/mol	logS: -4.13958	SlogP: 3.30387	Reactive groups: 0

Topological Properties
Globularity: 0.214899	Sterimol/B1: 2.57201	Sterimol/B2: 3.21266	Sterimol/B3: 6.33305
Sterimol/B4: 6.85364	Sterimol/L: 13.9112

Surface and Volume Properties
Accessible surface: 592.495	Positive charged surface: 460.316	Negative charged surface: 130.757	Volume: 341.625
Hydrophobic surface: 489.801	Hydrophilic surface: 102.694

Pharmacophoric Properties
Hydrogen bond donors: 2	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.