MMsINC Database Search


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MMsINC code: MMs02259654

Type: Neutral
Formula: C₁₈H₂₁NO₃

SMILES:

O(C)c1cc(O)c(cc1)\C(=N\CCCC)\c1ccc(O)cc1

InChI:

InChI=1/C18H21NO3/c1-3-4-11-19-18(13-5-7-14(20)8-6-13)16-10-9-15(22-2)12-17(16)21/h5-10,12,20-21H,3-4,11H2,1-2H3/b19-18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.5133 kcal/mol

Physical Properties
Molecular Weight: 299.37 g/mol	logS: -3.92314	SlogP: 3.7439	Reactive groups: 0

Topological Properties
Globularity: 0.0614125	Sterimol/B1: 2.46056	Sterimol/B2: 2.8007	Sterimol/B3: 4.29803
Sterimol/B4: 8.58359	Sterimol/L: 16.8323

Surface and Volume Properties
Accessible surface: 569.286	Positive charged surface: 406.934	Negative charged surface: 162.351	Volume: 303.25
Hydrophobic surface: 442.365	Hydrophilic surface: 126.921

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.