MMsINC Database Search


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MMsINC code: MMs01630587

Type: Neutral
Formula: C₂₀H₂₅NO₅

SMILES:

O(C)c1c(OC)cc(cc1OC)CC(=O)NCCOc1ccc(cc1)C

InChI:

InChI=1/C20H25NO5/c1-14-5-7-16(8-6-14)26-10-9-21-19(22)13-15-11-17(23-2)20(25-4)18(12-15)24-3/h5-8,11-12H,9-10,13H2,1-4H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.209 kcal/mol

Physical Properties
Molecular Weight: 359.422 g/mol	logS: -4.06226	SlogP: 2.75849	Reactive groups: 0

Topological Properties
Globularity: 0.0294238	Sterimol/B1: 2.28438	Sterimol/B2: 4.64478	Sterimol/B3: 5.66047
Sterimol/B4: 6.03919	Sterimol/L: 21.2549

Surface and Volume Properties
Accessible surface: 690.045	Positive charged surface: 535.677	Negative charged surface: 154.369	Volume: 356.375
Hydrophobic surface: 625.357	Hydrophilic surface: 64.688

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