MMsINC Database Search


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MMsINC code: MMs00302482

Type: Neutral
Formula: C₁₄H₁₉NO₆

SMILES:

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

InChI:

InChI=1/C14H19NO6/c1-7(17)8-2-4-9(5-3-8)15-14-13(20)12(19)11(18)10(6-16)21-14/h2-5,10-16,18-20H,6H2,1H3/t10-,11+,12+,13+,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.103 kcal/mol

Physical Properties
Molecular Weight: 297.307 g/mol	logS: -0.85566	SlogP: -0.899	Reactive groups: 0

Topological Properties
Globularity: 0.0744934	Sterimol/B1: 3.12133	Sterimol/B2: 3.58771	Sterimol/B3: 4.2661
Sterimol/B4: 5.39602	Sterimol/L: 15.1866

Surface and Volume Properties
Accessible surface: 522.956	Positive charged surface: 352.854	Negative charged surface: 170.102	Volume: 269.25
Hydrophobic surface: 308.335	Hydrophilic surface: 214.621

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	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.