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MMsINC code: MMs02554173

Type: Neutral
Formula: C₁₆H₁₄O₃

SMILES:

O(Cc1ccccc1)c1cc(ccc1)\C=C\C(O)=O

InChI:

InChI=1/C16H14O3/c17-16(18)10-9-13-7-4-8-15(11-13)19-12-14-5-2-1-3-6-14/h1-11H,12H2,(H,17,18)/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.9229 kcal/mol

Physical Properties
Molecular Weight: 254.285 g/mol	logS: -3.67838	SlogP: 3.6298	Reactive groups: 0

Topological Properties
Globularity: 0.0427375	Sterimol/B1: 3.11125	Sterimol/B2: 3.61716	Sterimol/B3: 3.61862
Sterimol/B4: 5.98118	Sterimol/L: 17.6947

Surface and Volume Properties
Accessible surface: 509.846	Positive charged surface: 266.541	Negative charged surface: 243.305	Volume: 252.25
Hydrophobic surface: 399.341	Hydrophilic surface: 110.505

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

MMs02554174
OTAVA-ZINC00116682