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MMsINC code: MMs02902072

Type: Neutral
Formula: C₁₄H₁₈O₄

SMILES:

O(C(=O)c1ccccc1C(O)=O)CCCCCC

InChI:

InChI=1/C14H18O4/c1-2-3-4-7-10-18-14(17)12-9-6-5-8-11(12)13(15)16/h5-6,8-9H,2-4,7,10H2,1H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.9314 kcal/mol

Physical Properties
Molecular Weight: 250.294 g/mol	logS: -3.81065	SlogP: 3.1219	Reactive groups: 0

Topological Properties
Globularity: 0.0304117	Sterimol/B1: 2.55775	Sterimol/B2: 3.9242	Sterimol/B3: 4.47545
Sterimol/B4: 5.35227	Sterimol/L: 17.1291

Surface and Volume Properties
Accessible surface: 516.935	Positive charged surface: 352.115	Negative charged surface: 164.82	Volume: 250.5
Hydrophobic surface: 382.875	Hydrophilic surface: 134.06

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs02902073
PUBCHEM-ZINC02566536