MMsINC Database Search


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MMsINC code: MMs00800550

Type: Neutral
Formula: C₁₈H₁₇NO₃

SMILES:

O(CCOc1ccc(cc1)CO)c1c2ncccc2ccc1

InChI:

InChI=1/C18H17NO3/c20-13-14-6-8-16(9-7-14)21-11-12-22-17-5-1-3-15-4-2-10-19-18(15)17/h1-10,20H,11-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.7707 kcal/mol

Physical Properties
Molecular Weight: 295.338 g/mol	logS: -3.63954	SlogP: 3.4513	Reactive groups: 0

Topological Properties
Globularity: 0.0335726	Sterimol/B1: 2.43914	Sterimol/B2: 2.97732	Sterimol/B3: 3.75289
Sterimol/B4: 7.11575	Sterimol/L: 18.1377

Surface and Volume Properties
Accessible surface: 570.06	Positive charged surface: 377.359	Negative charged surface: 187.166	Volume: 288.25
Hydrophobic surface: 481.152	Hydrophilic surface: 88.908

Pharmacophoric Properties
Hydrogen bond donors: 1	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.