MMsINC Database Search


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MMsINC code: MMs02879931

Type: Neutral
Formula: C₁₇H₁₆O₄

SMILES:

O(CCCOc1ccccc1C=O)c1ccccc1C=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1372 kcal/mol

Physical Properties
Molecular Weight: 284.311 g/mol	logS: -3.49397	SlogP: 3.1595	Reactive groups: 1

Topological Properties
Globularity: 0.00663963	Sterimol/B1: 2.37409	Sterimol/B2: 2.37815	Sterimol/B3: 3.29634
Sterimol/B4: 5.89501	Sterimol/L: 17.0215

Surface and Volume Properties
Accessible surface: 551.069	Positive charged surface: 343.08	Negative charged surface: 207.989	Volume: 278.375
Hydrophobic surface: 425.554	Hydrophilic surface: 125.515

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