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MMsINC code: MMs02251447

Type: Neutral
Formula: C₁₉H₁₈O₄

SMILES:

O(C(=O)c1ccccc1C(O)=O)CC1CCc2c(C1)cccc2

InChI:

InChI=1/C19H18O4/c20-18(21)16-7-3-4-8-17(16)19(22)23-12-13-9-10-14-5-1-2-6-15(14)11-13/h1-8,13H,9-12H2,(H,20,21)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.8518 kcal/mol

Physical Properties
Molecular Weight: 310.349 g/mol	logS: -4.3408	SlogP: 3.34664	Reactive groups: 0

Topological Properties
Globularity: 0.115403	Sterimol/B1: 3.25876	Sterimol/B2: 4.75245	Sterimol/B3: 4.76305
Sterimol/B4: 6.17361	Sterimol/L: 15.9583

Surface and Volume Properties
Accessible surface: 559.349	Positive charged surface: 348.274	Negative charged surface: 211.075	Volume: 298.25
Hydrophobic surface: 454.975	Hydrophilic surface: 104.374

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

MMs02251448
NCID-ZINC01597590