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MMsINC code: MMs02467145

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)=25.4704 kcal/mol

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

Topological Properties
Globularity: 0.269402	Sterimol/B1: 2.21455	Sterimol/B2: 2.55531	Sterimol/B3: 3.9095
Sterimol/B4: 6.58776	Sterimol/L: 10.7124

Surface and Volume Properties
Accessible surface: 363.64	Positive charged surface: 236.531	Negative charged surface: 127.109	Volume: 177.875
Hydrophobic surface: 192.359	Hydrophilic surface: 171.281

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:

MMs02467144
NCID-ZINC05495692