MMsINC Database Search


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MMsINC code: MMs02191192

Type: Neutral
Formula: C₁₇H₁₆O₅

SMILES:

O1CCOc2c1cc(cc2)CC(=O)c1ccc(O)c(C)c1O

InChI:

InChI=1/C17H16O5/c1-10-13(18)4-3-12(17(10)20)14(19)8-11-2-5-15-16(9-11)22-7-6-21-15/h2-5,9,18,20H,6-8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.148 kcal/mol

Physical Properties
Molecular Weight: 300.31 g/mol	logS: -3.20533	SlogP: 2.60279	Reactive groups: 0

Topological Properties
Globularity: 0.063862	Sterimol/B1: 2.40677	Sterimol/B2: 3.82287	Sterimol/B3: 4.03996
Sterimol/B4: 5.9454	Sterimol/L: 16.7875

Surface and Volume Properties
Accessible surface: 528.497	Positive charged surface: 363.282	Negative charged surface: 165.215	Volume: 277.625
Hydrophobic surface: 408.604	Hydrophilic surface: 119.893

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.