MMsINC Database Search


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MMsINC code: MMs02390798

Type: Neutral
Formula: C₁₈H₂₁NO₅

SMILES:

O(C)c1c(cccc1OC)C\C(=N\O)\c1cccc(OC)c1OC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=174.848 kcal/mol

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

Topological Properties
Globularity: 0.124416	Sterimol/B1: 2.68571	Sterimol/B2: 4.07376	Sterimol/B3: 5.25047
Sterimol/B4: 5.77937	Sterimol/L: 16.4871

Surface and Volume Properties
Accessible surface: 568.673	Positive charged surface: 459.747	Negative charged surface: 108.926	Volume: 318.25
Hydrophobic surface: 518.631	Hydrophilic surface: 50.042

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.