MMsINC Database Search


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MMsINC code: MMs00623669

Type: Ionized
Formula: C₁₃H₁₆NO₃-

SMILES:

O=C(Nc1ccccc1C)CC(CC(=O)[O-])C

InChI:

InChI=1/C13H17NO3/c1-9(8-13(16)17)7-12(15)14-11-6-4-3-5-10(11)2/h3-6,9H,7-8H2,1-2H3,(H,14,15)(H,16,17)/p-1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.4004 kcal/mol

Physical Properties
Molecular Weight: 234.275 g/mol	logS: -2.48456	SlogP: 1.09972	Reactive groups: 0

Topological Properties
Globularity: 0.0449715	Sterimol/B1: 2.04642	Sterimol/B2: 3.18107	Sterimol/B3: 3.33413
Sterimol/B4: 6.75054	Sterimol/L: 15.5093

Surface and Volume Properties
Accessible surface: 476.289	Positive charged surface: 267.705	Negative charged surface: 208.584	Volume: 234.125
Hydrophobic surface: 339.271	Hydrophilic surface: 137.018

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

MMs00623668
CHEMBRIDGE-ZINC00463045