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MMsINC code: MMs02310129

Type: Neutral
Formula: C₁₉H₁₈O₄

SMILES:

O(C(=O)CC(=C(c1ccccc1)c1ccccc1)C(O)=O)CC

InChI:

InChI=1/C19H18O4/c1-2-23-17(20)13-16(19(21)22)18(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-12H,2,13H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.8496 kcal/mol

Physical Properties
Molecular Weight: 310.349 g/mol	logS: -4.26448	SlogP: 3.34359	Reactive groups: 1

Topological Properties
Globularity: 0.140202	Sterimol/B1: 3.93807	Sterimol/B2: 4.12349	Sterimol/B3: 4.75139
Sterimol/B4: 7.22739	Sterimol/L: 15.3774

Surface and Volume Properties
Accessible surface: 558.592	Positive charged surface: 350.712	Negative charged surface: 207.88	Volume: 305.25
Hydrophobic surface: 442.576	Hydrophilic surface: 116.016

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

MMs02310130
NCID-ZINC01674596