MMsINC Database Search


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MMsINC code: MMs02223522

Type: Neutral
Formula: C₁₆H₁₆NO₂+

SMILES:

O(C)c1c2c(ccc1OC)cc1c(c2)c[n+](cc1)C

InChI:

InChI=1/C16H16NO2/c1-17-7-6-11-8-12-4-5-15(18-2)16(19-3)14(12)9-13(11)10-17/h4-10H,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.7066 kcal/mol

Physical Properties
Molecular Weight: 254.309 g/mol	logS: -3.85288	SlogP: 3.1939	Reactive groups: 0

Topological Properties
Globularity: 0.0192199	Sterimol/B1: 2.52099	Sterimol/B2: 2.85509	Sterimol/B3: 4.46018
Sterimol/B4: 5.59125	Sterimol/L: 15.4051

Surface and Volume Properties
Accessible surface: 487.344	Positive charged surface: 382.19	Negative charged surface: 83.6351	Volume: 255.125
Hydrophobic surface: 418.521	Hydrophilic surface: 68.823

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.