MMsINC Database Search


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MMsINC code: MMs01242794

Type: Neutral
Formula: C₁₇H₁₄O₄

SMILES:

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

InChI:

InChI=1/C17H14O4/c1-12(18)21-17(15(19)13-8-4-2-5-9-13)16(20)14-10-6-3-7-11-14/h2-11,17H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.4827 kcal/mol

Physical Properties
Molecular Weight: 282.295 g/mol	logS: -4.20457	SlogP: 2.6839	Reactive groups: 0

Topological Properties
Globularity: 0.176816	Sterimol/B1: 2.22133	Sterimol/B2: 3.79742	Sterimol/B3: 3.99385
Sterimol/B4: 8.46393	Sterimol/L: 13.4251

Surface and Volume Properties
Accessible surface: 512.773	Positive charged surface: 260.985	Negative charged surface: 251.788	Volume: 269.625
Hydrophobic surface: 426.211	Hydrophilic surface: 86.562

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs01242796
ENAMINE-ZINC01578983