MMsINC Database Search


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MMsINC code: MMs02283035

Type: Neutral
Formula: C₁₈H₁₆NO₂+

SMILES:

Oc1cc(ccc1C(=O)C[n+]1cc2c(cccc2)cc1)C

InChI:

InChI=1/C18H15NO2/c1-13-6-7-16(17(20)10-13)18(21)12-19-9-8-14-4-2-3-5-15(14)11-19/h2-11H,12H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.2504 kcal/mol

Physical Properties
Molecular Weight: 278.331 g/mol	logS: -4.08546	SlogP: 3.29062	Reactive groups: 0

Topological Properties
Globularity: 0.065654	Sterimol/B1: 3.13382	Sterimol/B2: 3.5959	Sterimol/B3: 4.14723
Sterimol/B4: 4.19052	Sterimol/L: 17.2115

Surface and Volume Properties
Accessible surface: 528.513	Positive charged surface: 324.758	Negative charged surface: 193.364	Volume: 276.25
Hydrophobic surface: 437.333	Hydrophilic surface: 91.18

Pharmacophoric Properties
Hydrogen bond donors: 1	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.