MMsINC Database Search


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MMsINC code: MMs02282866

Type: Neutral
Formula: C₁₄H₁₄NO₂+

SMILES:

Oc1cc(ccc1C(=O)C[n+]1ccccc1)C

InChI:

InChI=1/C14H13NO2/c1-11-5-6-12(13(16)9-11)14(17)10-15-7-3-2-4-8-15/h2-9H,10H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.1387 kcal/mol

Physical Properties
Molecular Weight: 228.271 g/mol	logS: -2.20758	SlogP: 2.13742	Reactive groups: 0

Topological Properties
Globularity: 0.0651424	Sterimol/B1: 3.41512	Sterimol/B2: 3.59461	Sterimol/B3: 3.63833
Sterimol/B4: 4.57624	Sterimol/L: 15.121

Surface and Volume Properties
Accessible surface: 463.098	Positive charged surface: 299.276	Negative charged surface: 163.822	Volume: 230.25
Hydrophobic surface: 368.114	Hydrophilic surface: 94.984

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.