MMsINC Database Search


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MMsINC code: MMs02332892

Type: Neutral
Formula: C₁₇H₁₆O₄

SMILES:

OC(=O)CCC(=O)CCC(=O)c1cc2c(cc1)cccc2

InChI:

InChI=1/C17H16O4/c18-15(8-10-17(20)21)7-9-16(19)14-6-5-12-3-1-2-4-13(12)11-14/h1-6,11H,7-10H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.4791 kcal/mol

Physical Properties
Molecular Weight: 284.311 g/mol	logS: -3.42254	SlogP: 3.2366	Reactive groups: 1

Topological Properties
Globularity: 0.00746592	Sterimol/B1: 2.37498	Sterimol/B2: 2.37563	Sterimol/B3: 3.65598
Sterimol/B4: 4.51647	Sterimol/L: 19.4909

Surface and Volume Properties
Accessible surface: 542.647	Positive charged surface: 309.548	Negative charged surface: 222.028	Volume: 273.625
Hydrophobic surface: 383.117	Hydrophilic surface: 159.53

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

MMs02332893
NCID-ZINC01703952