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MMsINC code: MMs01782087

Type: Neutral
Formula: C₁₇H₁₄O₄

SMILES:

OC(=O)c1cc(ccc1C1CC1c1ccccc1)C(O)=O

InChI:

InChI=1/C17H14O4/c18-16(19)11-6-7-12(15(8-11)17(20)21)14-9-13(14)10-4-2-1-3-5-10/h1-8,13-14H,9H2,(H,18,19)(H,20,21)/t13-,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5797 kcal/mol

Physical Properties
Molecular Weight: 282.295 g/mol	logS: -4.22816	SlogP: 3.3541	Reactive groups: 0

Topological Properties
Globularity: 0.166724	Sterimol/B1: 2.76421	Sterimol/B2: 3.50425	Sterimol/B3: 4.43903
Sterimol/B4: 7.29726	Sterimol/L: 12.0795

Surface and Volume Properties
Accessible surface: 476.542	Positive charged surface: 284.623	Negative charged surface: 191.919	Volume: 263.5
Hydrophobic surface: 291.795	Hydrophilic surface: 184.747

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

MMs01782088
IBS-ZINC02090445