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MMsINC code: MMs03855220

Type: Neutral
Formula: C₁₄H₂₀O₄

SMILES:

O(C)c1cc(ccc1OC)CCCCCC(O)=O

InChI:

InChI=1/C14H20O4/c1-17-12-9-8-11(10-13(12)18-2)6-4-3-5-7-14(15)16/h8-10H,3-7H2,1-2H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.9327 kcal/mol

Physical Properties
Molecular Weight: 252.31 g/mol	logS: -2.94409	SlogP: 2.89127	Reactive groups: 0

Topological Properties
Globularity: 0.0587963	Sterimol/B1: 2.20302	Sterimol/B2: 3.03105	Sterimol/B3: 4.34567
Sterimol/B4: 7.30375	Sterimol/L: 17.3682

Surface and Volume Properties
Accessible surface: 529.592	Positive charged surface: 405.345	Negative charged surface: 124.247	Volume: 257
Hydrophobic surface: 412.025	Hydrophilic surface: 117.567

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

MMs03855221
PUBCHEM-ZINC06761896