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MMsINC code: MMs02817394

Type: Neutral
Formula: C₁₉H₁₆O₄

SMILES:

Oc1ccccc1\C=C\C(=O)CC(=O)\C=C\c1ccccc1O

InChI:

InChI=1/C19H16O4/c20-16(11-9-14-5-1-3-7-18(14)22)13-17(21)12-10-15-6-2-4-8-19(15)23/h1-12,22-23H,13H2/b11-9+,12-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.8021 kcal/mol

Physical Properties
Molecular Weight: 308.333 g/mol	logS: -3.9587	SlogP: 3.3527	Reactive groups: 1

Topological Properties
Globularity: 0.00253849	Sterimol/B1: 2.32729	Sterimol/B2: 2.42004	Sterimol/B3: 2.55868
Sterimol/B4: 5.89376	Sterimol/L: 19.8648

Surface and Volume Properties
Accessible surface: 580.907	Positive charged surface: 314.068	Negative charged surface: 266.838	Volume: 298.5
Hydrophobic surface: 433.789	Hydrophilic surface: 147.118

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs02817395
PUBCHEM-ZINC01642040