MMsINC Database Search


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MMsINC code: MMs00865818

Type: Neutral
Formula: C₁₄H₁₉NO₅

SMILES:

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

InChI:

InChI=1/C14H19NO5/c1-7(16)9-3-5-10(6-4-9)15-14-13(19)12(18)11(17)8(2)20-14/h3-6,8,11-15,17-19H,1-2H3/t8-,11+,12+,13+,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.694 kcal/mol

Physical Properties
Molecular Weight: 281.308 g/mol	logS: -1.38541	SlogP: 0.1286	Reactive groups: 0

Topological Properties
Globularity: 0.0871365	Sterimol/B1: 2.13557	Sterimol/B2: 2.36733	Sterimol/B3: 4.77624
Sterimol/B4: 6.64107	Sterimol/L: 14.4115

Surface and Volume Properties
Accessible surface: 504.96	Positive charged surface: 325.077	Negative charged surface: 179.883	Volume: 260.375
Hydrophobic surface: 318.028	Hydrophilic surface: 186.932

Pharmacophoric Properties
Hydrogen bond donors: 4	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.