MMsINC Database Search


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MMsINC code: MMs02821947

Type: Ionized
Formula: C₁₃H₁₅O₅-

SMILES:

O(C(OCCCCC)=O)c1ccccc1C(=O)[O-]

InChI:

InChI=1/C13H16O5/c1-2-3-6-9-17-13(16)18-11-8-5-4-7-10(11)12(14)15/h4-5,7-8H,2-3,6,9H2,1H3,(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.0076 kcal/mol

Physical Properties
Molecular Weight: 251.258 g/mol	logS: -3.59713	SlogP: 1.7557	Reactive groups: 0

Topological Properties
Globularity: 0.0277813	Sterimol/B1: 2.52337	Sterimol/B2: 3.18529	Sterimol/B3: 4.07348
Sterimol/B4: 5.07265	Sterimol/L: 17.1645

Surface and Volume Properties
Accessible surface: 501.981	Positive charged surface: 302.044	Negative charged surface: 199.938	Volume: 239.375
Hydrophobic surface: 357.574	Hydrophilic surface: 144.407

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02821946
PUBCHEM-ZINC01841869