MMsINC Database Search


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MMsINC code: MMs02288946

Type: Neutral
Formula: C₁₈H₁₆NO₂+

SMILES:

O1c2c(Oc3c1cccc3)c(c1c(cc[n+](c1)C)c2C)C

InChI:

InChI=1/C18H16NO2/c1-11-13-8-9-19(3)10-14(13)12(2)18-17(11)20-15-6-4-5-7-16(15)21-18/h4-10H,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.5716 kcal/mol

Physical Properties
Molecular Weight: 278.331 g/mol	logS: -4.93858	SlogP: 4.53834	Reactive groups: 0

Topological Properties
Globularity: 0.0101053	Sterimol/B1: 1.969	Sterimol/B2: 2.51192	Sterimol/B3: 2.52713
Sterimol/B4: 7.76567	Sterimol/L: 15.5654

Surface and Volume Properties
Accessible surface: 503.073	Positive charged surface: 353.546	Negative charged surface: 138.906	Volume: 275
Hydrophobic surface: 450.308	Hydrophilic surface: 52.765

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
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.