MMsINC Database Search


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MMsINC code: MMs03267916

Type: Neutral
Formula: C₁₈H₁₉NO₃

SMILES:

O(C)c1ccc(cc1)\C=N\c1ccc(cc1)C(OCCC)=O

InChI:

InChI=1/C18H19NO3/c1-3-12-22-18(20)15-6-8-16(9-7-15)19-13-14-4-10-17(21-2)11-5-14/h4-11,13H,3,12H2,1-2H3/b19-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5261 kcal/mol

Physical Properties
Molecular Weight: 297.354 g/mol	logS: -4.27071	SlogP: 4.0126	Reactive groups: 0

Topological Properties
Globularity: 0.0139428	Sterimol/B1: 2.78927	Sterimol/B2: 3.13672	Sterimol/B3: 3.25935
Sterimol/B4: 5.33238	Sterimol/L: 21.4362

Surface and Volume Properties
Accessible surface: 602.385	Positive charged surface: 406.382	Negative charged surface: 196.002	Volume: 303.375
Hydrophobic surface: 514.392	Hydrophilic surface: 87.993

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.