MMsINC Database Search


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MMsINC code: MMs00355172

Type: Neutral
Formula: C₁₂H₁₇NO₅

SMILES:

O1C(C)C(O)C(O)C(O)C1Nc1ccc(O)cc1

InChI:

InChI=1/C12H17NO5/c1-6-9(15)10(16)11(17)12(18-6)13-7-2-4-8(14)5-3-7/h2-6,9-17H,1H3/t6-,9+,10-,11-,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.335 kcal/mol

Physical Properties
Molecular Weight: 255.27 g/mol	logS: -0.71119	SlogP: -0.3684	Reactive groups: 0

Topological Properties
Globularity: 0.0829956	Sterimol/B1: 2.11572	Sterimol/B2: 3.43327	Sterimol/B3: 3.45039
Sterimol/B4: 6.3483	Sterimol/L: 13.7087

Surface and Volume Properties
Accessible surface: 451.192	Positive charged surface: 296.994	Negative charged surface: 154.198	Volume: 231.125
Hydrophobic surface: 238.327	Hydrophilic surface: 212.865

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

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.