MMsINC Database Search


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MMsINC code: MMs00347864

Type: Ionized
Formula: C₁₂H₁₂NO₅-

SMILES:

O1CCCC1C(=O)Nc1cc(C(=O)[O-])c(O)cc1

InChI:

InChI=1/C12H13NO5/c14-9-4-3-7(6-8(9)12(16)17)13-11(15)10-2-1-5-18-10/h3-4,6,10,14H,1-2,5H2,(H,13,15)(H,16,17)/p-1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.7345 kcal/mol

Physical Properties
Molecular Weight: 250.23 g/mol	logS: -2.14989	SlogP: -0.1268	Reactive groups: 0

Topological Properties
Globularity: 0.0411335	Sterimol/B1: 2.87057	Sterimol/B2: 2.96305	Sterimol/B3: 3.36545
Sterimol/B4: 6.0747	Sterimol/L: 14.5471

Surface and Volume Properties
Accessible surface: 445.823	Positive charged surface: 256.702	Negative charged surface: 189.121	Volume: 218.375
Hydrophobic surface: 276.059	Hydrophilic surface: 169.764

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs00347863
ASINEX-ZINC04520006