MMsINC Database Search


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MMsINC code: MMs01744128

Type: Neutral
Formula: C₁₂H₁₆O₅

SMILES:

O1CC(O)C(O)C(O)C1Oc1ccc(cc1)C

InChI:

InChI=1/C12H16O5/c1-7-2-4-8(5-3-7)17-12-11(15)10(14)9(13)6-16-12/h2-5,9-15H,6H2,1H3/t9-,10+,11-,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.7991 kcal/mol

Physical Properties
Molecular Weight: 240.255 g/mol	logS: -1.47377	SlogP: -0.18718	Reactive groups: 0

Topological Properties
Globularity: 0.0469868	Sterimol/B1: 2.7678	Sterimol/B2: 3.03205	Sterimol/B3: 3.18397
Sterimol/B4: 5.1199	Sterimol/L: 14.2401

Surface and Volume Properties
Accessible surface: 457.521	Positive charged surface: 302.317	Negative charged surface: 155.204	Volume: 222.25
Hydrophobic surface: 312.061	Hydrophilic surface: 145.46

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.