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PUBCHEM-ZINC00400141

MMsINC code: MMs02675424

Type: Ionized
Formula: C₉H₁₁O₃-

SMILES:

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

InChI:

InChI=1/C9H12O3/c1-9(2,3)7-5-4-6(12-7)8(10)11/h4-5H,1-3H3,(H,10,11)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.0355 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 167.184 g/mol	logS: -2.285	SlogP: 0.9406	Reactive groups: 0

Topological Properties
Globularity: 0.175426	Sterimol/B1: 2.41125	Sterimol/B2: 3.46031	Sterimol/B3: 4.47497
Sterimol/B4: 4.9	Sterimol/L: 10.993

Surface and Volume Properties
Accessible surface: 361.581	Positive charged surface: 197.721	Negative charged surface: 163.86	Volume: 163.25
Hydrophobic surface: 218.972	Hydrophilic surface: 142.609

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:

MMs02675423
PUBCHEM-ZINC00400141