MMsINC Database Search


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MMsINC code: MMs00627457

Type: Neutral
Formula: C₁₇H₁₆O₅

SMILES:

O(C)c1cc(ccc1)C(OCc1ccc(cc1)C(OC)=O)=O

InChI:

InChI=1/C17H16O5/c1-20-15-5-3-4-14(10-15)17(19)22-11-12-6-8-13(9-7-12)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)=75.1652 kcal/mol

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

Topological Properties
Globularity: 0.0356771	Sterimol/B1: 3.52358	Sterimol/B2: 3.70751	Sterimol/B3: 3.9246
Sterimol/B4: 4.96951	Sterimol/L: 19.8119

Surface and Volume Properties
Accessible surface: 575.221	Positive charged surface: 384.737	Negative charged surface: 190.484	Volume: 285.75
Hydrophobic surface: 482.694	Hydrophilic surface: 92.527

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.