MMsINC Database Search


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MMsINC code: MMs00549054

Type: Neutral
Formula: C₁₁H₁₅NO₅

SMILES:

O1CC(O)C(O)C(O)C1Nc1cc(O)ccc1

InChI:

InChI=1/C11H15NO5/c13-7-3-1-2-6(4-7)12-11-10(16)9(15)8(14)5-17-11/h1-4,8-16H,5H2/t8-,9-,10-,11+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.7532 kcal/mol

Physical Properties
Molecular Weight: 241.243 g/mol	logS: -0.38398	SlogP: -0.7569	Reactive groups: 0

Topological Properties
Globularity: 0.0937857	Sterimol/B1: 2.99038	Sterimol/B2: 3.27779	Sterimol/B3: 3.54794
Sterimol/B4: 5.35293	Sterimol/L: 13.0428

Surface and Volume Properties
Accessible surface: 442.534	Positive charged surface: 305.006	Negative charged surface: 137.528	Volume: 214.25
Hydrophobic surface: 254.378	Hydrophilic surface: 188.156

Pharmacophoric Properties
Hydrogen bond donors: 5	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.