MMsINC Database Search


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MMsINC code: MMs00021262

Type: Neutral
Formula: C₁₈H₁₈O₄

SMILES:

O(Cc1ccccc1)C(=O)CCC(OCc1ccccc1)=O

InChI:

InChI=1/C18H18O4/c19-17(21-13-15-7-3-1-4-8-15)11-12-18(20)22-14-16-9-5-2-6-10-16/h1-10H,11-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.7364 kcal/mol

Physical Properties
Molecular Weight: 298.338 g/mol	logS: -3.70652	SlogP: 3.7862	Reactive groups: 1

Topological Properties
Globularity: 0.029205	Sterimol/B1: 2.82804	Sterimol/B2: 3.61717	Sterimol/B3: 3.61876
Sterimol/B4: 4.26138	Sterimol/L: 20.7798

Surface and Volume Properties
Accessible surface: 608.427	Positive charged surface: 355.511	Negative charged surface: 252.916	Volume: 294.875
Hydrophobic surface: 519.654	Hydrophilic surface: 88.773

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: no related molecules available.