MMsINC Database Search


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MMsINC code: MMs02453588

Type: Neutral
Formula: C₁₄H₁₉NO₅

SMILES:

O1C(C)C(NC(=O)c2ccccc2)C(O)C(O)C1CO

InChI:

InChI=1/C14H19NO5/c1-8-11(13(18)12(17)10(7-16)20-8)15-14(19)9-5-3-2-4-6-9/h2-6,8,10-13,16-18H,7H2,1H3,(H,15,19)/t8-,10-,11-,12+,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.2 kcal/mol

Physical Properties
Molecular Weight: 281.308 g/mol	logS: -1.54208	SlogP: -0.7136	Reactive groups: 0

Topological Properties
Globularity: 0.133755	Sterimol/B1: 2.52599	Sterimol/B2: 2.52932	Sterimol/B3: 5.60253
Sterimol/B4: 6.52802	Sterimol/L: 13.516

Surface and Volume Properties
Accessible surface: 494.944	Positive charged surface: 332.233	Negative charged surface: 162.711	Volume: 259
Hydrophobic surface: 328.208	Hydrophilic surface: 166.736

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.