MMsINC Database Search


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MMsINC code: MMs02805155

Type: Neutral
Formula: C₁₄H₁₈O₅

SMILES:

O1C(CO)C(O)CC1CC(OCc1ccccc1)=O

InChI:

InChI=1/C14H18O5/c15-8-13-12(16)6-11(19-13)7-14(17)18-9-10-4-2-1-3-5-10/h1-5,11-13,15-16H,6-9H2/t11-,12+,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.8147 kcal/mol

Physical Properties
Molecular Weight: 266.293 g/mol	logS: -1.7367	SlogP: 0.897	Reactive groups: 1

Topological Properties
Globularity: 0.047764	Sterimol/B1: 2.46567	Sterimol/B2: 4.10611	Sterimol/B3: 4.17771
Sterimol/B4: 4.89909	Sterimol/L: 16.2209

Surface and Volume Properties
Accessible surface: 533.054	Positive charged surface: 360.375	Negative charged surface: 172.679	Volume: 253.75
Hydrophobic surface: 386.071	Hydrophilic surface: 146.983

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.