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CHEMBLOCK-ZINC00873736

MMsINC code: MMs00509438

Type: Ionized
Formula: C₈H₉O₃-

SMILES:

o1c(ccc1C(=O)[O-])CCC

InChI:

InChI=1/C8H10O3/c1-2-3-6-4-5-7(11-6)8(9)10/h4-5H,2-3H2,1H3,(H,9,10)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.4296 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 153.157 g/mol	logS: -2.39668	SlogP: 0.59557	Reactive groups: 0

Topological Properties
Globularity: 0.0658749	Sterimol/B1: 2.62072	Sterimol/B2: 3.16254	Sterimol/B3: 3.87357
Sterimol/B4: 4.4066	Sterimol/L: 11.866

Surface and Volume Properties
Accessible surface: 352.056	Positive charged surface: 193.387	Negative charged surface: 158.67	Volume: 147
Hydrophobic surface: 227.343	Hydrophilic surface: 124.713

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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

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Parent related molecule:

MMs00509437
CHEMBLOCK-ZINC00873736