MMsINC Database Search


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MMsINC code: MMs01733436

Type: Neutral
Formula: C₁₇H₁₆O₅

SMILES:

O1CCCOc2c1cc(cc2)CC(=O)c1ccc(O)cc1O

InChI:

InChI=1/C17H16O5/c18-12-3-4-13(15(20)10-12)14(19)8-11-2-5-16-17(9-11)22-7-1-6-21-16/h2-5,9-10,18,20H,1,6-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.2203 kcal/mol

Physical Properties
Molecular Weight: 300.31 g/mol	logS: -3.24663	SlogP: 2.68447	Reactive groups: 0

Topological Properties
Globularity: 0.0692248	Sterimol/B1: 2.78427	Sterimol/B2: 3.07813	Sterimol/B3: 4.91369
Sterimol/B4: 5.87168	Sterimol/L: 17.1676

Surface and Volume Properties
Accessible surface: 531.68	Positive charged surface: 362.488	Negative charged surface: 169.191	Volume: 278.375
Hydrophobic surface: 393.65	Hydrophilic surface: 138.03

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.