MMsINC Database Search


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MMsINC code: MMs03283412

Type: Neutral
Formula: C₁₃H₁₄NO₂+

SMILES:

Oc1ccc[n+](c1)CC(O)c1ccccc1

InChI:

InChI=1/C13H13NO2/c15-12-7-4-8-14(9-12)10-13(16)11-5-2-1-3-6-11/h1-9,13,16H,10H2/p+1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1784 kcal/mol

Physical Properties
Molecular Weight: 216.26 g/mol	logS: -1.19977	SlogP: 1.7752	Reactive groups: 0

Topological Properties
Globularity: 0.0341847	Sterimol/B1: 2.58266	Sterimol/B2: 3.43585	Sterimol/B3: 3.62208
Sterimol/B4: 4.11518	Sterimol/L: 14.1472

Surface and Volume Properties
Accessible surface: 438.588	Positive charged surface: 274.837	Negative charged surface: 163.751	Volume: 217.5
Hydrophobic surface: 325.173	Hydrophilic surface: 113.415

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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.