MMsINC Database Search


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MMsINC code: MMs02250512

Type: Ionized
Formula: C₉H₉O₄-

SMILES:

o1cccc1C(=O)CCCC(=O)[O-]

InChI:

InChI=1/C9H10O4/c10-7(3-1-5-9(11)12)8-4-2-6-13-8/h2,4,6H,1,3,5H2,(H,11,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.5734 kcal/mol

Physical Properties
Molecular Weight: 181.167 g/mol	logS: -1.66326	SlogP: 0.3825	Reactive groups: 0

Topological Properties
Globularity: 0.0225411	Sterimol/B1: 2.37163	Sterimol/B2: 2.37953	Sterimol/B3: 3.71146
Sterimol/B4: 3.89941	Sterimol/L: 13.856

Surface and Volume Properties
Accessible surface: 384.327	Positive charged surface: 197.564	Negative charged surface: 186.763	Volume: 167.125
Hydrophobic surface: 243.545	Hydrophilic surface: 140.782

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:

MMs02250511
NCID-ZINC01596551