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MMsINC code: MMs03192551

Type: Neutral
Formula: C₁₆H₁₄O₃

SMILES:

Oc1ccccc1C(=O)\C=C(/O)\c1cc(ccc1)C

InChI:

InChI=1/C16H14O3/c1-11-5-4-6-12(9-11)15(18)10-16(19)13-7-2-3-8-14(13)17/h2-10,17-18H,1H3/b15-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3442 kcal/mol

Physical Properties
Molecular Weight: 254.285 g/mol	logS: -3.74956	SlogP: 3.48242	Reactive groups: 1

Topological Properties
Globularity: 0.00528365	Sterimol/B1: 2.38617	Sterimol/B2: 2.52437	Sterimol/B3: 3.37402
Sterimol/B4: 5.32692	Sterimol/L: 15.7915

Surface and Volume Properties
Accessible surface: 486.971	Positive charged surface: 270.059	Negative charged surface: 216.912	Volume: 248.25
Hydrophobic surface: 393.731	Hydrophilic surface: 93.24

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs03192552 PUBCHEM-ZINC05044286	MMs03192555 PUBCHEM-ZINC05044286	MMs03192553 PUBCHEM-ZINC05044286
MMs03192554 PUBCHEM-ZINC05044286