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MMsINC code: MMs02115656

Type: Neutral
Formula: C₁₂H₁₄O₃

SMILES:

Oc1ccc(cc1)CC(C(=O)C)C(=O)C

InChI:

InChI=1/C12H14O3/c1-8(13)12(9(2)14)7-10-3-5-11(15)6-4-10/h3-6,12,15H,7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.1715 kcal/mol

Physical Properties
Molecular Weight: 206.241 g/mol	logS: -1.49186	SlogP: 1.72887	Reactive groups: 0

Topological Properties
Globularity: 0.136673	Sterimol/B1: 2.40533	Sterimol/B2: 2.44212	Sterimol/B3: 4.35933
Sterimol/B4: 5.87382	Sterimol/L: 13.1475

Surface and Volume Properties
Accessible surface: 415.88	Positive charged surface: 244.973	Negative charged surface: 170.907	Volume: 206.375
Hydrophobic surface: 312.385	Hydrophilic surface: 103.495

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	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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Ions/Tautomers related molecules

MMs02115657
KEYORGANICS-ZINC04002962