MMsINC Database Search


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MMsINC code: MMs02323688

Type: Ionized
Formula: C₉H₁₁O₃-

SMILES:

o1cccc1CC(CC)C(=O)[O-]

InChI:

InChI=1/C9H12O3/c1-2-7(9(10)11)6-8-4-3-5-12-8/h3-5,7H,2,6H2,1H3,(H,10,11)/p-1/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=5.85427 kcal/mol

Physical Properties
Molecular Weight: 167.184 g/mol	logS: -2.02668	SlogP: 0.59817	Reactive groups: 0

Topological Properties
Globularity: 0.169383	Sterimol/B1: 2.50585	Sterimol/B2: 2.67348	Sterimol/B3: 3.71148
Sterimol/B4: 5.69514	Sterimol/L: 10.6428

Surface and Volume Properties
Accessible surface: 362.246	Positive charged surface: 189.908	Negative charged surface: 172.338	Volume: 164
Hydrophobic surface: 257.177	Hydrophilic surface: 105.069

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs02323687
NCID-ZINC01691682