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MMsINC code: MMs02324373

Type: Neutral
Formula: C₁₂H₁₆O₄

SMILES:

O(C)c1c(cccc1OC)CCCC(O)=O

InChI:

InChI=1/C12H16O4/c1-15-10-7-3-5-9(12(10)16-2)6-4-8-11(13)14/h3,5,7H,4,6,8H2,1-2H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.431 kcal/mol

Physical Properties
Molecular Weight: 224.256 g/mol	logS: -1.6002	SlogP: 2.11107	Reactive groups: 0

Topological Properties
Globularity: 0.111963	Sterimol/B1: 2.66345	Sterimol/B2: 4.47118	Sterimol/B3: 4.72181
Sterimol/B4: 5.07351	Sterimol/L: 14.2118

Surface and Volume Properties
Accessible surface: 455.42	Positive charged surface: 336.879	Negative charged surface: 118.541	Volume: 221.5
Hydrophobic surface: 346.09	Hydrophilic surface: 109.33

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs02324374
NCID-ZINC01692775