MMsINC Database Search


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MMsINC code: MMs00724218

Type: Neutral
Formula: C₁₇H₁₆O₅

SMILES:

O(C)c1ccccc1C(OCc1ccc(cc1)C(OC)=O)=O

InChI:

InChI=1/C17H16O5/c1-20-15-6-4-3-5-14(15)17(19)22-11-12-7-9-13(10-8-12)16(18)21-2/h3-10H,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.9792 kcal/mol

Physical Properties
Molecular Weight: 300.31 g/mol	logS: -3.96662	SlogP: 3.1052	Reactive groups: 0

Topological Properties
Globularity: 0.0398977	Sterimol/B1: 2.54931	Sterimol/B2: 3.24576	Sterimol/B3: 4.1508
Sterimol/B4: 6.59148	Sterimol/L: 17.9514

Surface and Volume Properties
Accessible surface: 575.999	Positive charged surface: 392.055	Negative charged surface: 183.944	Volume: 287.5
Hydrophobic surface: 495.136	Hydrophilic surface: 80.863

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.