MMsINC Database Search


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MMsINC code: MMs01736368

Type: Ionized
Formula: C₁₃H₁₆NO₃-

SMILES:

O=C([O-])c1ccccc1NC(=O)C(CC)CC

InChI:

InChI=1/C13H17NO3/c1-3-9(4-2)12(15)14-11-8-6-5-7-10(11)13(16)17/h5-9H,3-4H2,1-2H3,(H,14,15)(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.339 kcal/mol

Physical Properties
Molecular Weight: 234.275 g/mol	logS: -3.25816	SlogP: 1.4248	Reactive groups: 0

Topological Properties
Globularity: 0.110064	Sterimol/B1: 2.78774	Sterimol/B2: 2.81527	Sterimol/B3: 4.43222
Sterimol/B4: 6.16728	Sterimol/L: 13.021

Surface and Volume Properties
Accessible surface: 460.186	Positive charged surface: 267.104	Negative charged surface: 193.082	Volume: 232.125
Hydrophobic surface: 323.845	Hydrophilic surface: 136.341

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

search links for this molecule:

Parent related molecule:

MMs01736367
IBS-ZINC00459799