MMsINC Database Search


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MMsINC code: MMs00849277

Type: Ionized
Formula: C₁₁H₁₁O₄-

SMILES:

o1cc(c2c1CC(CC2=O)(C)C)C(=O)[O-]

InChI:

InChI=1/C11H12O4/c1-11(2)3-7(12)9-6(10(13)14)5-15-8(9)4-11/h5H,3-4H2,1-2H3,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.5783 kcal/mol

Physical Properties
Molecular Weight: 207.205 g/mol	logS: -2.96921	SlogP: 0.79817	Reactive groups: 0

Topological Properties
Globularity: 0.154328	Sterimol/B1: 2.58031	Sterimol/B2: 3.64757	Sterimol/B3: 4.10993
Sterimol/B4: 4.42194	Sterimol/L: 11.7253

Surface and Volume Properties
Accessible surface: 382.119	Positive charged surface: 199.272	Negative charged surface: 182.847	Volume: 189
Hydrophobic surface: 213.108	Hydrophilic surface: 169.011

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs00849276
CHEMDIV-ZINC00301721