MMsINC Database Search


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MMsINC code: MMs02377912

Type: Neutral
Formula: C₉H₁₂NO₂+

SMILES:

O(Cc1cc[n+](cc1)C)C(=O)C

InChI:

InChI=1/C9H12NO2/c1-8(11)12-7-9-3-5-10(2)6-4-9/h3-6H,7H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.531 kcal/mol

Physical Properties
Molecular Weight: 166.2 g/mol	logS: -0.38545	SlogP: 1.1998	Reactive groups: 0

Topological Properties
Globularity: 0.0851343	Sterimol/B1: 2.09538	Sterimol/B2: 3.61628	Sterimol/B3: 3.62908
Sterimol/B4: 4.20631	Sterimol/L: 13.2406

Surface and Volume Properties
Accessible surface: 384.449	Positive charged surface: 290.856	Negative charged surface: 93.5931	Volume: 171.375
Hydrophobic surface: 275.032	Hydrophilic surface: 109.417

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.