MMsINC Database Search


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MMsINC code: MMs02436533

Type: Ionized
Formula: C₁₄H₁₈NO₃+

SMILES:

O(C(=O)c1ccccc1O)C1C2CC[NH+](C1)CC2

InChI:

InChI=1/C14H17NO3/c16-12-4-2-1-3-11(12)14(17)18-13-9-15-7-5-10(13)6-8-15/h1-4,10,13,16H,5-9H2/p+1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.9929 kcal/mol

Physical Properties
Molecular Weight: 248.302 g/mol	logS: -2.05571	SlogP: 0.2261	Reactive groups: 0

Topological Properties
Globularity: 0.0929853	Sterimol/B1: 2.56246	Sterimol/B2: 3.49745	Sterimol/B3: 3.69965
Sterimol/B4: 5.90879	Sterimol/L: 13.8856

Surface and Volume Properties
Accessible surface: 456.672	Positive charged surface: 334.097	Negative charged surface: 122.575	Volume: 240.5
Hydrophobic surface: 360.775	Hydrophilic surface: 95.897

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs02436532
NCID-ZINC05065084