MMsINC Database Search


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MMsINC code: MMs02453432

Type: Neutral
Formula: C₁₃H₁₇NO₆

SMILES:

OC(C(NC(=O)c1ccccc1)C=O)C(O)C(O)CO

InChI:

InChI=1/C13H17NO6/c15-6-9(11(18)12(19)10(17)7-16)14-13(20)8-4-2-1-3-5-8/h1-6,9-12,16-19H,7H2,(H,14,20)/t9-,10+,11-,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.8375 kcal/mol

Physical Properties
Molecular Weight: 283.28 g/mol	logS: -0.7534	SlogP: -1.9411	Reactive groups: 1

Topological Properties
Globularity: 0.0602706	Sterimol/B1: 2.87069	Sterimol/B2: 3.35744	Sterimol/B3: 4.66883
Sterimol/B4: 4.70934	Sterimol/L: 16.7948

Surface and Volume Properties
Accessible surface: 507.445	Positive charged surface: 305.188	Negative charged surface: 202.258	Volume: 257.75
Hydrophobic surface: 281.248	Hydrophilic surface: 226.197

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