MMsINC Database Search


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MMsINC code: MMs03022902

Type: Tautomer
Formula: C₁₈H₂₅NO₅

SMILES:

O(C)c1c(OC)cc(cc1OC)C(=O)CC(=O)NC1CCCCC1

InChI:

InChI=1/C18H25NO5/c1-22-15-9-12(10-16(23-2)18(15)24-3)14(20)11-17(21)19-13-7-5-4-6-8-13/h9-10,13H,4-8,11H2,1-3H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.6542 kcal/mol

Physical Properties
Molecular Weight: 335.4 g/mol	logS: -3.36656	SlogP: 2.7341	Reactive groups: 0

Topological Properties
Globularity: 0.0313757	Sterimol/B1: 2.16844	Sterimol/B2: 3.29022	Sterimol/B3: 3.38371
Sterimol/B4: 9.41253	Sterimol/L: 18.8511

Surface and Volume Properties
Accessible surface: 628.553	Positive charged surface: 515.738	Negative charged surface: 112.814	Volume: 328.125
Hydrophobic surface: 537.828	Hydrophilic surface: 90.725

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

search links for this molecule:

Parent related molecule:

MMs03022900
PUBCHEM-ZINC03615230