MMsINC Database Search


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MMsINC code: MMs01242776

Type: Neutral
Formula: C₁₃H₁₆NO₃-

SMILES:

O=C(NC(C(CC)C)C(=O)[O-])c1ccccc1

InChI:

InChI=1/C13H17NO3/c1-3-9(2)11(13(16)17)14-12(15)10-7-5-4-6-8-10/h4-9,11H,3H2,1-2H3,(H,14,15)(H,16,17)/p-1/t9-,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.618 kcal/mol

Physical Properties
Molecular Weight: 234.275 g/mol	logS: -3.03327	SlogP: 0.581	Reactive groups: 0

Topological Properties
Globularity: 0.160663	Sterimol/B1: 2.57098	Sterimol/B2: 2.96583	Sterimol/B3: 4.37795
Sterimol/B4: 6.9417	Sterimol/L: 13.2558

Surface and Volume Properties
Accessible surface: 463.36	Positive charged surface: 253.504	Negative charged surface: 209.856	Volume: 235.875
Hydrophobic surface: 317.366	Hydrophilic surface: 145.994

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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

MMs01242777
ENAMINE-ZINC01576208