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MMsINC code: MMs00836731

Type: Neutral
Formula: C₁₇H₁₆O₃

SMILES:

O(Cc1ccc(cc1)C(O)=O)c1ccccc1\C=C\C

InChI:

InChI=1/C17H16O3/c1-2-5-14-6-3-4-7-16(14)20-12-13-8-10-15(11-9-13)17(18)19/h2-11H,12H2,1H3,(H,18,19)/b5-2+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4525 kcal/mol

Physical Properties
Molecular Weight: 268.312 g/mol	logS: -4.2862	SlogP: 4.2633	Reactive groups: 0

Topological Properties
Globularity: 0.0630953	Sterimol/B1: 2.06117	Sterimol/B2: 3.59094	Sterimol/B3: 3.71598
Sterimol/B4: 9.05469	Sterimol/L: 15.4951

Surface and Volume Properties
Accessible surface: 537.263	Positive charged surface: 305.389	Negative charged surface: 231.874	Volume: 268.875
Hydrophobic surface: 423.399	Hydrophilic surface: 113.864

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

MMs00836732
CHEMDIV-ZINC00185923