MMsINC Database Search


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MMsINC code: MMs02840290

Type: Neutral
Formula: C₁₃H₁₈O₅

SMILES:

O(CC(O)CO)c1ccc(cc1)C(OCCC)=O

InChI:

InChI=1/C13H18O5/c1-2-7-17-13(16)10-3-5-12(6-4-10)18-9-11(15)8-14/h3-6,11,14-15H,2,7-9H2,1H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.0136 kcal/mol

Physical Properties
Molecular Weight: 254.282 g/mol	logS: -1.94089	SlogP: 0.9854	Reactive groups: 0

Topological Properties
Globularity: 0.0185647	Sterimol/B1: 2.48856	Sterimol/B2: 2.58399	Sterimol/B3: 3.16834
Sterimol/B4: 6.00317	Sterimol/L: 17.8808

Surface and Volume Properties
Accessible surface: 525.184	Positive charged surface: 362.486	Negative charged surface: 162.699	Volume: 245.25
Hydrophobic surface: 360.418	Hydrophilic surface: 164.766

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.