MMsINC Database Search


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MMsINC code: MMs03855853

Type: Neutral
Formula: C₁₃H₁₈NO₃+

SMILES:

[OH+]=C(O)C(NC(=O)c1ccccc1)CC(C)C

InChI:

InChI=1/C13H17NO3/c1-9(2)8-11(13(16)17)14-12(15)10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3,(H,14,15)(H,16,17)/p+1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.707 kcal/mol

Physical Properties
Molecular Weight: 236.291 g/mol	logS: -3.01475	SlogP: 1.5113	Reactive groups: 0

Topological Properties
Globularity: 0.14148	Sterimol/B1: 1.97483	Sterimol/B2: 3.54316	Sterimol/B3: 5.1261
Sterimol/B4: 6.35812	Sterimol/L: 13.1695

Surface and Volume Properties
Accessible surface: 468.165	Positive charged surface: 292.099	Negative charged surface: 176.066	Volume: 238.25
Hydrophobic surface: 310.609	Hydrophilic surface: 157.556

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

MMs03855854
PUBCHEM-ZINC06762452