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MMsINC code: MMs02646169

Type: Neutral
Formula: C₁₃H₁₄O₅

SMILES:

o1c2c(C(=O)C(CC2)C=O)c(C)c1C(OCC)=O

InChI:

InChI=1/C13H14O5/c1-3-17-13(16)12-7(2)10-9(18-12)5-4-8(6-14)11(10)15/h6,8H,3-5H2,1-2H3/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.8763 kcal/mol

Physical Properties
Molecular Weight: 250.25 g/mol	logS: -2.63836	SlogP: 1.70869	Reactive groups: 1

Topological Properties
Globularity: 0.030941	Sterimol/B1: 2.92997	Sterimol/B2: 2.94064	Sterimol/B3: 3.09342
Sterimol/B4: 5.88484	Sterimol/L: 15.8013

Surface and Volume Properties
Accessible surface: 472.795	Positive charged surface: 313.296	Negative charged surface: 159.499	Volume: 229.625
Hydrophobic surface: 318.069	Hydrophilic surface: 154.726

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs02646170
PUBCHEM-ZINC00254345