MMsINC Database Search


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MMsINC code: MMs03332123

Type: Neutral
Formula: C₁₈H₂₁NO₅

SMILES:

O(C)c1cc(ccc1OC)C\C(=N/O)\c1cc(OC)c(OC)cc1

InChI:

InChI=1/C18H21NO5/c1-21-15-7-5-12(10-17(15)23-3)9-14(19-20)13-6-8-16(22-2)18(11-13)24-4/h5-8,10-11,20H,9H2,1-4H3/b19-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.885 kcal/mol

Physical Properties
Molecular Weight: 331.368 g/mol	logS: -3.5359	SlogP: 3.14197	Reactive groups: 0

Topological Properties
Globularity: 0.0792066	Sterimol/B1: 2.83726	Sterimol/B2: 3.77654	Sterimol/B3: 4.63097
Sterimol/B4: 6.524	Sterimol/L: 18.0631

Surface and Volume Properties
Accessible surface: 610.688	Positive charged surface: 495.518	Negative charged surface: 115.17	Volume: 320.375
Hydrophobic surface: 522.72	Hydrophilic surface: 87.968

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.