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MMsINC code: MMs00466948

Type: Neutral
Formula: C₁₈H₁₆O₄

SMILES:

OC(=O)C1(CCC(c2c1cccc2)C(O)=O)c1ccccc1

InChI:

InChI=1/C18H16O4/c19-16(20)14-10-11-18(17(21)22,12-6-2-1-3-7-12)15-9-5-4-8-13(14)15/h1-9,14H,10-11H2,(H,19,20)(H,21,22)/t14-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.744 kcal/mol

Physical Properties
Molecular Weight: 296.322 g/mol	logS: -3.39058	SlogP: 3.0193	Reactive groups: 0

Topological Properties
Globularity: 0.225363	Sterimol/B1: 3.18671	Sterimol/B2: 4.71972	Sterimol/B3: 4.75896
Sterimol/B4: 5.7373	Sterimol/L: 13.7275

Surface and Volume Properties
Accessible surface: 487.793	Positive charged surface: 283.464	Negative charged surface: 204.328	Volume: 275.625
Hydrophobic surface: 341.624	Hydrophilic surface: 146.169

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

MMs00466949
AURORAFEINCHEMIE-ZINC04081369