MMsINC Database Search


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MMsINC code: MMs02632296

Type: Neutral
Formula: C₁₈H₁₂O₅

SMILES:

O(CC(O)=O)c1ccccc1C=C1C(=O)c2c(cccc2)C1=O

InChI:

InChI=1/C18H12O5/c19-16(20)10-23-15-8-4-1-5-11(15)9-14-17(21)12-6-2-3-7-13(12)18(14)22/h1-9H,10H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.9944 kcal/mol

Physical Properties
Molecular Weight: 308.289 g/mol	logS: -4.47307	SlogP: 2.6126	Reactive groups: 1

Topological Properties
Globularity: 0.0500149	Sterimol/B1: 2.49121	Sterimol/B2: 2.91204	Sterimol/B3: 3.68544
Sterimol/B4: 8.03905	Sterimol/L: 15.7593

Surface and Volume Properties
Accessible surface: 536.835	Positive charged surface: 294.805	Negative charged surface: 242.03	Volume: 278
Hydrophobic surface: 364.389	Hydrophilic surface: 172.446

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs02632297
PUBCHEM-ZINC00092166