MMsINC Database Search


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MMsINC code: MMs02325276

Type: Neutral
Formula: C₁₄H₁₄NO₂+

SMILES:

Oc1cccc(C(=O)C[n+]2ccccc2)c1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.8971 kcal/mol

Physical Properties
Molecular Weight: 228.271 g/mol	logS: -1.89413	SlogP: 2.13742	Reactive groups: 0

Topological Properties
Globularity: 0.08129	Sterimol/B1: 2.11903	Sterimol/B2: 3.55501	Sterimol/B3: 3.70482
Sterimol/B4: 6.59576	Sterimol/L: 14.0573

Surface and Volume Properties
Accessible surface: 446.311	Positive charged surface: 293.808	Negative charged surface: 152.504	Volume: 228.5
Hydrophobic surface: 357.948	Hydrophilic surface: 88.363

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.