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MMsINC code: MMs02235811

Type: Neutral
Formula: C₁₂H₁₄O₃

SMILES:

OC1(CCC1)C(C(O)=O)c1ccccc1

InChI:

InChI=1/C12H14O3/c13-11(14)10(12(15)7-4-8-12)9-5-2-1-3-6-9/h1-3,5-6,10,15H,4,7-8H2,(H,13,14)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.7478 kcal/mol

Physical Properties
Molecular Weight: 206.241 g/mol	logS: -1.84192	SlogP: 1.7698	Reactive groups: 0

Topological Properties
Globularity: 0.228958	Sterimol/B1: 3.00668	Sterimol/B2: 3.22311	Sterimol/B3: 3.66908
Sterimol/B4: 4.60822	Sterimol/L: 11.5784

Surface and Volume Properties
Accessible surface: 399.212	Positive charged surface: 159.658	Negative charged surface: 122.923	Volume: 200.875
Hydrophobic surface: 292.371	Hydrophilic surface: 106.841

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

MMs02235812
NCID-ZINC01577591