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MMsINC code: MMs02315642

Type: Neutral
Formula: C₁₈H₁₈O₄

SMILES:

O(C(C(C(O)=O)c1ccccc1)Cc1ccccc1)C(=O)C

InChI:

InChI=1/C18H18O4/c1-13(19)22-16(12-14-8-4-2-5-9-14)17(18(20)21)15-10-6-3-7-11-15/h2-11,16-17H,12H2,1H3,(H,20,21)/t16-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.3685 kcal/mol

Physical Properties
Molecular Weight: 298.338 g/mol	logS: -3.53521	SlogP: 3.02917	Reactive groups: 0

Topological Properties
Globularity: 0.152175	Sterimol/B1: 2.05344	Sterimol/B2: 3.32443	Sterimol/B3: 4.54493
Sterimol/B4: 8.60016	Sterimol/L: 14.1207

Surface and Volume Properties
Accessible surface: 519.189	Positive charged surface: 305.4	Negative charged surface: 213.789	Volume: 291.375
Hydrophobic surface: 429.082	Hydrophilic surface: 90.107

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02315643
NCID-ZINC01681782