MMsINC Database Search


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MMsINC code: MMs03483050

Type: Neutral
Formula: C₁₂H₁₈O₅

SMILES:

O(C)c1c(OC)cc(cc1OC)CC(O)CO

InChI:

InChI=1/C12H18O5/c1-15-10-5-8(4-9(14)7-13)6-11(16-2)12(10)17-3/h5-6,9,13-14H,4,7H2,1-3H3/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.7472 kcal/mol

Physical Properties
Molecular Weight: 242.271 g/mol	logS: -1.16597	SlogP: 0.60807	Reactive groups: 0

Topological Properties
Globularity: 0.0564489	Sterimol/B1: 2.36227	Sterimol/B2: 2.66544	Sterimol/B3: 3.13462
Sterimol/B4: 9.4953	Sterimol/L: 14.322

Surface and Volume Properties
Accessible surface: 485.186	Positive charged surface: 406.291	Negative charged surface: 78.8952	Volume: 236
Hydrophobic surface: 376.597	Hydrophilic surface: 108.589

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.