MMsINC Database Search


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MMsINC code: MMs02876472

Type: Ionized
Formula: C₁₃H₁₆NO₃-

SMILES:

O=C(NCCc1ccccc1)CCCC(=O)[O-]

InChI:

InChI=1/C13H17NO3/c15-12(7-4-8-13(16)17)14-10-9-11-5-2-1-3-6-11/h1-3,5-6H,4,7-10H2,(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)=23.1501 kcal/mol

Physical Properties
Molecular Weight: 234.275 g/mol	logS: -1.81438	SlogP: 0.26547	Reactive groups: 0

Topological Properties
Globularity: 0.0438137	Sterimol/B1: 2.97117	Sterimol/B2: 3.62749	Sterimol/B3: 3.69672
Sterimol/B4: 3.80962	Sterimol/L: 17.9502

Surface and Volume Properties
Accessible surface: 500.082	Positive charged surface: 300.746	Negative charged surface: 199.336	Volume: 233.75
Hydrophobic surface: 349.152	Hydrophilic surface: 150.93

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:

MMs02876471
PUBCHEM-ZINC02143646