MMsINC Database Search


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MMsINC code: MMs02144537

Type: Neutral
Formula: C₁₃H₁₆O₅

SMILES:

O(C)c1cc(C)c(OC)cc1C(=O)CCC(O)=O

InChI:

InChI=1/C13H16O5/c1-8-6-12(18-3)9(7-11(8)17-2)10(14)4-5-13(15)16/h6-7H,4-5H2,1-3H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.8987 kcal/mol

Physical Properties
Molecular Weight: 252.266 g/mol	logS: -1.7107	SlogP: 2.05972	Reactive groups: 0

Topological Properties
Globularity: 0.0239919	Sterimol/B1: 2.38842	Sterimol/B2: 2.51245	Sterimol/B3: 5.05047
Sterimol/B4: 7.12024	Sterimol/L: 14.4402

Surface and Volume Properties
Accessible surface: 486.69	Positive charged surface: 365.169	Negative charged surface: 121.522	Volume: 239.625
Hydrophobic surface: 352.641	Hydrophilic surface: 134.049

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs02144538
MAYBRIDGE-ZINC00163119