MMsINC Database Search


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MMsINC code: MMs03937862

Type: Ionized
Formula: C₁₃H₁₆NO₃-

SMILES:

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

InChI:

InChI=1/C13H17NO3/c1-2-3-4-9-12(15)14-11-8-6-5-7-10(11)13(16)17/h5-8H,2-4,9H2,1H3,(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)=12.684 kcal/mol

Physical Properties
Molecular Weight: 234.275 g/mol	logS: -3.57161	SlogP: 1.5689	Reactive groups: 0

Topological Properties
Globularity: 0.014748	Sterimol/B1: 2.39359	Sterimol/B2: 2.50389	Sterimol/B3: 4.58598
Sterimol/B4: 4.76764	Sterimol/L: 16.4659

Surface and Volume Properties
Accessible surface: 479.874	Positive charged surface: 294.081	Negative charged surface: 185.793	Volume: 234.625
Hydrophobic surface: 345.278	Hydrophilic surface: 134.596

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:

MMs03937861
SPECS-ZINC04168424