MMsINC Database Search


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MMsINC code: MMs02854483

Type: Neutral
Formula: C₁₃H₁₄NO₃+

SMILES:

O1c2c(OC1)cc1c(c[n+](cc1)CC)c2OC

InChI:

InChI=1/C13H14NO3/c1-3-14-5-4-9-6-11-13(17-8-16-11)12(15-2)10(9)7-14/h4-7H,3,8H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.4036 kcal/mol

Physical Properties
Molecular Weight: 232.259 g/mol	logS: -2.20693	SlogP: 2.1509	Reactive groups: 0

Topological Properties
Globularity: 0.057309	Sterimol/B1: 2.20603	Sterimol/B2: 3.6906	Sterimol/B3: 5.08198
Sterimol/B4: 5.10072	Sterimol/L: 13.6929

Surface and Volume Properties
Accessible surface: 440.721	Positive charged surface: 336.011	Negative charged surface: 95.1952	Volume: 223.25
Hydrophobic surface: 328.163	Hydrophilic surface: 112.558

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.