MMsINC Database Search


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MMsINC code: MMs00270709

Type: Ionized
Formula: C₁₃H₁₂NO₅-

SMILES:

O=C1N(CCCCO)C(=O)c2c1cc(cc2)C(=O)[O-]

InChI:

InChI=1/C13H13NO5/c15-6-2-1-5-14-11(16)9-4-3-8(13(18)19)7-10(9)12(14)17/h3-4,7,15H,1-2,5-6H2,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.2935 kcal/mol

Physical Properties
Molecular Weight: 262.241 g/mol	logS: -2.36558	SlogP: -0.5814	Reactive groups: 0

Topological Properties
Globularity: 0.0484254	Sterimol/B1: 2.86197	Sterimol/B2: 3.21684	Sterimol/B3: 3.62302
Sterimol/B4: 5.15882	Sterimol/L: 16.3308

Surface and Volume Properties
Accessible surface: 473.421	Positive charged surface: 264.194	Negative charged surface: 209.226	Volume: 230.375
Hydrophobic surface: 257.222	Hydrophilic surface: 216.199

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs00270708
ASINEX-ZINC02387520