MMsINC Database Search


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MMsINC code: MMs02855253

Type: Ionized
Formula: C₁₃H₁₇O₃-

SMILES:

Oc1c(cc(cc1C(C)C)C(=O)[O-])C(C)C

InChI:

InChI=1/C13H18O3/c1-7(2)10-5-9(13(15)16)6-11(8(3)4)12(10)14/h5-8,14H,1-4H3,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.0435 kcal/mol

Physical Properties
Molecular Weight: 221.276 g/mol	logS: -3.6346	SlogP: 2.0025	Reactive groups: 0

Topological Properties
Globularity: 0.147328	Sterimol/B1: 2.62516	Sterimol/B2: 3.89422	Sterimol/B3: 4.60745
Sterimol/B4: 5.94473	Sterimol/L: 11.7613

Surface and Volume Properties
Accessible surface: 448.333	Positive charged surface: 275.289	Negative charged surface: 173.044	Volume: 228.375
Hydrophobic surface: 259.427	Hydrophilic surface: 188.906

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs02855252
PUBCHEM-ZINC02019646