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MMsINC code: MMs01531252

Type: Tautomer
Formula: C₁₁H₁₂O₃

SMILES:

O1c2c(cccc2C(O)=O)C(C)C1C

InChI:

InChI=1/C11H12O3/c1-6-7(2)14-10-8(6)4-3-5-9(10)11(12)13/h3-7H,1-2H3,(H,12,13)/t6-,7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.1751 kcal/mol

Physical Properties
Molecular Weight: 192.214 g/mol	logS: -2.11751	SlogP: 2.2692	Reactive groups: 0

Topological Properties
Globularity: 0.0675243	Sterimol/B1: 2.4949	Sterimol/B2: 3.18235	Sterimol/B3: 3.60653
Sterimol/B4: 5.73285	Sterimol/L: 10.9977

Surface and Volume Properties
Accessible surface: 394.114	Positive charged surface: 248.35	Negative charged surface: 145.764	Volume: 187
Hydrophobic surface: 252.096	Hydrophilic surface: 142.018

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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:

MMs01531251
ENAMINE-ZINC04100641