MMsINC Database Search


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MMsINC code: MMs02238538

Type: Ionized
Formula: C₉H₁₅O₄-

SMILES:

OC1(CCC(O)CC1CC(=O)[O-])C

InChI:

InChI=1/C9H16O4/c1-9(13)3-2-7(10)4-6(9)5-8(11)12/h6-7,10,13H,2-5H2,1H3,(H,11,12)/p-1/t6-,7+,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.5939 kcal/mol

Physical Properties
Molecular Weight: 187.215 g/mol	logS: -0.48136	SlogP: -0.9616	Reactive groups: 0

Topological Properties
Globularity: 0.241478	Sterimol/B1: 2.34558	Sterimol/B2: 3.0109	Sterimol/B3: 3.65735
Sterimol/B4: 6.82378	Sterimol/L: 10.3977

Surface and Volume Properties
Accessible surface: 369.655	Positive charged surface: 235.097	Negative charged surface: 134.558	Volume: 176.75
Hydrophobic surface: 185.165	Hydrophilic surface: 184.49

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 3

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:

MMs02238537
NCID-ZINC01581093