MMsINC Database Search


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MMsINC code: MMs00746545

Type: Ionized
Formula: C₁₈H₁₅O₅-

SMILES:

O(CCC)c1cc2c(-c3c(cc(OCC(=O)[O-])cc3)C2=O)cc1

InChI:

InChI=1/C18H16O5/c1-2-7-22-11-3-5-13-14-6-4-12(23-10-17(19)20)9-16(14)18(21)15(13)8-11/h3-6,8-9H,2,7,10H2,1H3,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7909 kcal/mol

Physical Properties
Molecular Weight: 311.313 g/mol	logS: -5.1246	SlogP: 1.8155	Reactive groups: 0

Topological Properties
Globularity: 0.00921655	Sterimol/B1: 2.71734	Sterimol/B2: 2.94376	Sterimol/B3: 3.4688
Sterimol/B4: 5.28106	Sterimol/L: 20.4131

Surface and Volume Properties
Accessible surface: 570.208	Positive charged surface: 319.496	Negative charged surface: 239.548	Volume: 289.375
Hydrophobic surface: 392.261	Hydrophilic surface: 177.947

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

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Parent related molecule:

MMs00746544
CHEMBRIDGE-ZINC02988214