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MMsINC code: MMs02233497

Type: Neutral
Formula: C₁₆H₁₄O₃

SMILES:

OC(=O)CCC(=O)\C=C\c1c2c(ccc1)cccc2

InChI:

InChI=1/C16H14O3/c17-14(10-11-16(18)19)9-8-13-6-3-5-12-4-1-2-7-15(12)13/h1-9H,10-11H2,(H,18,19)/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.9356 kcal/mol

Physical Properties
Molecular Weight: 254.285 g/mol	logS: -3.83317	SlogP: 3.2869	Reactive groups: 1

Topological Properties
Globularity: 0.00574437	Sterimol/B1: 2.37399	Sterimol/B2: 2.3764	Sterimol/B3: 3.32142
Sterimol/B4: 6.59699	Sterimol/L: 16.92

Surface and Volume Properties
Accessible surface: 497.09	Positive charged surface: 257.921	Negative charged surface: 228.097	Volume: 249.5
Hydrophobic surface: 369.799	Hydrophilic surface: 127.291

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

MMs02233498
NCID-ZINC01574266