MMsINC Database Search


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MMsINC code: MMs02180686

Type: Ionized
Formula: C₁₄H₁₈NO₃+

SMILES:

O(C)c1ccc2c(C[NH+]3C(CC(=O)CC3)C2)c1O

InChI:

InChI=1/C14H17NO3/c1-18-13-3-2-9-6-10-7-11(16)4-5-15(10)8-12(9)14(13)17/h2-3,10,17H,4-8H2,1H3/p+1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.4975 kcal/mol

Physical Properties
Molecular Weight: 248.302 g/mol	logS: -1.34827	SlogP: 0.33967	Reactive groups: 0

Topological Properties
Globularity: 0.0392424	Sterimol/B1: 2.93835	Sterimol/B2: 2.94844	Sterimol/B3: 3.91983
Sterimol/B4: 4.54375	Sterimol/L: 14.8579

Surface and Volume Properties
Accessible surface: 460.816	Positive charged surface: 347.282	Negative charged surface: 113.533	Volume: 241.125
Hydrophobic surface: 356.435	Hydrophilic surface: 104.381

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs02180685
MDPI-ZINC03847213