MMsINC Database Search


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MMsINC code: MMs03150320

Type: Ionized
Formula: C₁₃H₁₄NO₃-

SMILES:

O=C(Nc1ccccc1C(=O)[O-])C1CCCC1

InChI:

InChI=1/C13H15NO3/c15-12(9-5-1-2-6-9)14-11-8-4-3-7-10(11)13(16)17/h3-4,7-9H,1-2,5-6H2,(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)=21.3662 kcal/mol

Physical Properties
Molecular Weight: 232.259 g/mol	logS: -3.15612	SlogP: 1.1788	Reactive groups: 0

Topological Properties
Globularity: 0.0607292	Sterimol/B1: 3.15279	Sterimol/B2: 3.51865	Sterimol/B3: 3.54894
Sterimol/B4: 5.76582	Sterimol/L: 13.5065

Surface and Volume Properties
Accessible surface: 435.953	Positive charged surface: 261.333	Negative charged surface: 174.62	Volume: 222.75
Hydrophobic surface: 338.541	Hydrophilic surface: 97.412

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:

MMs03150319
PUBCHEM-ZINC04666859