MMsINC Database Search


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MMsINC code: MMs02632297

Type: Ionized
Formula: C₁₈H₁₁O₅-

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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.6713 kcal/mol

Physical Properties
Molecular Weight: 307.281 g/mol	logS: -4.73352	SlogP: 1.2779	Reactive groups: 1

Topological Properties
Globularity: 0.077518	Sterimol/B1: 2.55564	Sterimol/B2: 3.23804	Sterimol/B3: 4.06401
Sterimol/B4: 8.66634	Sterimol/L: 14.0634

Surface and Volume Properties
Accessible surface: 541.862	Positive charged surface: 272.508	Negative charged surface: 269.354	Volume: 278.75
Hydrophobic surface: 367.367	Hydrophilic surface: 174.495

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs02632296
PUBCHEM-ZINC00092166