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MMsINC code: MMs02813426

Type: Neutral
Formula: C₁₄H₁₂O₄

SMILES:

o1c(ccc1\C=C\C(O)=O)C(=O)C#C\C=C\CC

InChI:

InChI=1/C14H12O4/c1-2-3-4-5-6-12(15)13-9-7-11(18-13)8-10-14(16)17/h3-4,7-10H,2H2,1H3,(H,16,17)/b4-3+,10-8+


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.3341 kcal/mol

Physical Properties
Molecular Weight: 244.246 g/mol	logS: -4.96649	SlogP: 2.52971	Reactive groups: 0

Topological Properties
Globularity: 0.0132474	Sterimol/B1: 2.44475	Sterimol/B2: 3.57727	Sterimol/B3: 5.30509
Sterimol/B4: 6.23719	Sterimol/L: 15.8735

Surface and Volume Properties
Accessible surface: 530.495	Positive charged surface: 275.126	Negative charged surface: 255.37	Volume: 241.25
Hydrophobic surface: 342.823	Hydrophilic surface: 187.672

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

MMs02813428
PUBCHEM-ZINC01531122