MMsINC Database Search


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MMsINC code: MMs02217095

Type: Ionized
Formula: C₁₃H₁₄NO₃-

SMILES:

O=C(N1CCCCC1C(=O)[O-])c1ccccc1

InChI:

InChI=1/C13H15NO3/c15-12(10-6-2-1-3-7-10)14-9-5-4-8-11(14)13(16)17/h1-3,6-7,11H,4-5,8-9H2,(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)=62.8527 kcal/mol

Physical Properties
Molecular Weight: 232.259 g/mol	logS: -2.43546	SlogP: 0.4312	Reactive groups: 0

Topological Properties
Globularity: 0.145568	Sterimol/B1: 3.26468	Sterimol/B2: 3.3324	Sterimol/B3: 3.46817
Sterimol/B4: 4.59051	Sterimol/L: 12.3503

Surface and Volume Properties
Accessible surface: 425.606	Positive charged surface: 248.657	Negative charged surface: 176.949	Volume: 222.75
Hydrophobic surface: 326.728	Hydrophilic surface: 98.878

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02217094
NCID-ZINC00445181