MMsINC Database Search


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MMsINC code: MMs01347960

Type: Neutral
Formula: C₂₀H₂₅NO₅

SMILES:

O(C)c1c(OC)cc(cc1OC)CCC(=O)NCc1ccc(OC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.0376 kcal/mol

Physical Properties
Molecular Weight: 359.422 g/mol	logS: -3.44382	SlogP: 3.23637	Reactive groups: 0

Topological Properties
Globularity: 0.0562008	Sterimol/B1: 2.13168	Sterimol/B2: 5.11362	Sterimol/B3: 6.21893
Sterimol/B4: 6.68227	Sterimol/L: 20.5789

Surface and Volume Properties
Accessible surface: 687.433	Positive charged surface: 545.594	Negative charged surface: 141.84	Volume: 355.25
Hydrophobic surface: 604.934	Hydrophilic surface: 82.499

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.