MMsINC Database Search


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MMsINC code: MMs02341189

Type: Neutral
Formula: C₁₁H₁₄O₃

SMILES:

OC(C(O)=O)c1c(cc(cc1C)C)C

InChI:

InChI=1/C11H14O3/c1-6-4-7(2)9(8(3)5-6)10(12)11(13)14/h4-5,10,12H,1-3H3,(H,13,14)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.1072 kcal/mol

Physical Properties
Molecular Weight: 194.23 g/mol	logS: -2.5735	SlogP: 1.82536	Reactive groups: 0

Topological Properties
Globularity: 0.15789	Sterimol/B1: 3.58178	Sterimol/B2: 3.64505	Sterimol/B3: 4.22094
Sterimol/B4: 5.23792	Sterimol/L: 10.9591

Surface and Volume Properties
Accessible surface: 385.478	Positive charged surface: 226.927	Negative charged surface: 158.551	Volume: 191
Hydrophobic surface: 268.719	Hydrophilic surface: 116.759

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs02341190
NCID-ZINC01715278