MMsINC Database Search


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MMsINC code: MMs02901921

Type: Neutral
Formula: C₁₄H₁₆NO₃+

SMILES:

O(C)c1cc2c([n+](ccc2)CC(OCC)=O)cc1

InChI:

InChI=1/C14H16NO3/c1-3-18-14(16)10-15-8-4-5-11-9-12(17-2)6-7-13(11)15/h4-9H,3,10H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.7517 kcal/mol

Physical Properties
Molecular Weight: 246.286 g/mol	logS: -2.6288	SlogP: 1.9654	Reactive groups: 1

Topological Properties
Globularity: 0.0611392	Sterimol/B1: 2.71453	Sterimol/B2: 3.3007	Sterimol/B3: 3.55694
Sterimol/B4: 7.57452	Sterimol/L: 14.0628

Surface and Volume Properties
Accessible surface: 485.915	Positive charged surface: 350.002	Negative charged surface: 130.674	Volume: 244.75
Hydrophobic surface: 395.113	Hydrophilic surface: 90.802

Pharmacophoric Properties
Hydrogen bond donors: 0	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.