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MMsINC code: MMs03130249

Type: Neutral
Formula: C₁₅H₁₆O₄

SMILES:

O(C(=O)C(CC(O)=O)C=1c2c(CCC=1)cccc2)C

InChI:

InChI=1/C15H16O4/c1-19-15(18)13(9-14(16)17)12-8-4-6-10-5-2-3-7-11(10)12/h2-3,5,7-8,13H,4,6,9H2,1H3,(H,16,17)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.0295 kcal/mol

Physical Properties
Molecular Weight: 260.289 g/mol	logS: -2.60895	SlogP: 2.28007	Reactive groups: 0

Topological Properties
Globularity: 0.393587	Sterimol/B1: 2.53088	Sterimol/B2: 2.53643	Sterimol/B3: 6.15328
Sterimol/B4: 6.69441	Sterimol/L: 11.4854

Surface and Volume Properties
Accessible surface: 475.651	Positive charged surface: 322.264	Negative charged surface: 153.386	Volume: 248.5
Hydrophobic surface: 354.612	Hydrophilic surface: 121.039

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

MMs03130250
PUBCHEM-ZINC04532402