MMsINC Database Search


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MMsINC code: MMs00109913

Type: Neutral
Formula: C₁₇H₁₆O₄

SMILES:

O(CC)c1ccc(cc1)C(=O)COC(=O)c1ccccc1

InChI:

InChI=1/C17H16O4/c1-2-20-15-10-8-13(9-11-15)16(18)12-21-17(19)14-6-4-3-5-7-14/h3-11H,2,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.9954 kcal/mol

Physical Properties
Molecular Weight: 284.311 g/mol	logS: -4.24345	SlogP: 3.125	Reactive groups: 0

Topological Properties
Globularity: 0.00504667	Sterimol/B1: 2.37458	Sterimol/B2: 2.37777	Sterimol/B3: 3.27413
Sterimol/B4: 5.24641	Sterimol/L: 19.4588

Surface and Volume Properties
Accessible surface: 558.312	Positive charged surface: 327.524	Negative charged surface: 230.788	Volume: 278.75
Hydrophobic surface: 452.694	Hydrophilic surface: 105.618

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: no related molecules available.