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MMsINC code: MMs02864239

Type: Neutral
Formula: C₁₈H₂₀O₄

SMILES:

O(C)c1cc2c(cc(cc2)C(=O)CCCC(C(O)=O)C)cc1

InChI:

InChI=1/C18H20O4/c1-12(18(20)21)4-3-5-17(19)15-7-6-14-11-16(22-2)9-8-13(14)10-15/h6-12H,3-5H2,1-2H3,(H,20,21)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.625 kcal/mol

Physical Properties
Molecular Weight: 300.354 g/mol	logS: -3.98304	SlogP: 3.9221	Reactive groups: 0

Topological Properties
Globularity: 0.014335	Sterimol/B1: 2.40563	Sterimol/B2: 2.77483	Sterimol/B3: 3.60766
Sterimol/B4: 5.45386	Sterimol/L: 20.5018

Surface and Volume Properties
Accessible surface: 562.984	Positive charged surface: 363.903	Negative charged surface: 189.731	Volume: 296.5
Hydrophobic surface: 410.782	Hydrophilic surface: 152.202

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

MMs02864240
PUBCHEM-ZINC02044013