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MMsINC code: MMs02875375

Type: Neutral
Formula: C₁₈H₁₈O₄

SMILES:

O(CCC)c1ccc(cc1)-c1ccccc1CC(=O)C(O)=O

InChI:

InChI=1/C18H18O4/c1-2-11-22-15-9-7-13(8-10-15)16-6-4-3-5-14(16)12-17(19)18(20)21/h3-10H,2,11-12H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.9189 kcal/mol

Physical Properties
Molecular Weight: 298.338 g/mol	logS: -4.75284	SlogP: 3.33857	Reactive groups: 0

Topological Properties
Globularity: 0.0906083	Sterimol/B1: 2.45777	Sterimol/B2: 4.64114	Sterimol/B3: 5.0037
Sterimol/B4: 6.18082	Sterimol/L: 16.5131

Surface and Volume Properties
Accessible surface: 555.219	Positive charged surface: 340.981	Negative charged surface: 213.123	Volume: 291.625
Hydrophobic surface: 402.915	Hydrophilic surface: 152.304

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

MMs02875376
PUBCHEM-ZINC02136349