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MMsINC code: MMs01733647

Type: Neutral
Formula: C₁₄H₁₄O₃

SMILES:

O(C(CC)C(O)=O)c1cc2c(cc1)cccc2

InChI:

InChI=1/C14H14O3/c1-2-13(14(15)16)17-12-8-7-10-5-3-4-6-11(10)9-12/h3-9,13H,2H2,1H3,(H,15,16)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.197 kcal/mol

Physical Properties
Molecular Weight: 230.263 g/mol	logS: -3.83796	SlogP: 3.0818	Reactive groups: 0

Topological Properties
Globularity: 0.0806629	Sterimol/B1: 2.11855	Sterimol/B2: 2.45008	Sterimol/B3: 4.88905
Sterimol/B4: 6.06725	Sterimol/L: 13.3384

Surface and Volume Properties
Accessible surface: 456.919	Positive charged surface: 257.372	Negative charged surface: 188.337	Volume: 226
Hydrophobic surface: 345.863	Hydrophilic surface: 111.056

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01733648
IBS-ZINC00245871