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MMsINC code: MMs02859629

Type: Neutral
Formula: C₁₄H₁₈O₅

SMILES:

O(C)c1ccc(OC)cc1CC(C(=O)C)CC(O)=O

InChI:

InChI=1/C14H18O5/c1-9(15)10(8-14(16)17)6-11-7-12(18-2)4-5-13(11)19-3/h4-5,7,10H,6,8H2,1-3H3,(H,16,17)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.1077 kcal/mol

Physical Properties
Molecular Weight: 266.293 g/mol	logS: -1.49362	SlogP: 1.92617	Reactive groups: 0

Topological Properties
Globularity: 0.113668	Sterimol/B1: 2.38304	Sterimol/B2: 2.54235	Sterimol/B3: 4.94491
Sterimol/B4: 7.7115	Sterimol/L: 14.2589

Surface and Volume Properties
Accessible surface: 487.142	Positive charged surface: 346.507	Negative charged surface: 140.635	Volume: 253.875
Hydrophobic surface: 362.39	Hydrophilic surface: 124.752

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

MMs02859630
PUBCHEM-ZINC02032874