MMsINC Database Search


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MMsINC code: MMs00812663

Type: Neutral
Formula: C₁₄H₁₈O₅

SMILES:

O1C2C(OC(OC2)c2ccccc2)CC(O)C1OC

InChI:

InChI=1/C14H18O5/c1-16-14-10(15)7-11-12(19-14)8-17-13(18-11)9-5-3-2-4-6-9/h2-6,10-15H,7-8H2,1H3/t10-,11+,12-,13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.4592 kcal/mol

Physical Properties
Molecular Weight: 266.293 g/mol	logS: -1.98737	SlogP: 1.3184	Reactive groups: 0

Topological Properties
Globularity: 0.0501316	Sterimol/B1: 2.5179	Sterimol/B2: 3.06443	Sterimol/B3: 3.83312
Sterimol/B4: 5.47174	Sterimol/L: 15.903

Surface and Volume Properties
Accessible surface: 492.219	Positive charged surface: 363.022	Negative charged surface: 129.197	Volume: 250.875
Hydrophobic surface: 423.802	Hydrophilic surface: 68.417

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.