MMsINC Database Search


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MMsINC code: MMs00784286

Type: Neutral
Formula: C₁₃H₁₇NO₅

SMILES:

O(C)c1ccc(cc1)C(=O)CCNC(C(O)=O)CO

InChI:

InChI=1/C13H17NO5/c1-19-10-4-2-9(3-5-10)12(16)6-7-14-11(8-15)13(17)18/h2-5,11,14-15H,6-8H2,1H3,(H,17,18)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.047 kcal/mol

Physical Properties
Molecular Weight: 267.281 g/mol	logS: -1.18233	SlogP: 0.3031	Reactive groups: 0

Topological Properties
Globularity: 0.0356698	Sterimol/B1: 2.77761	Sterimol/B2: 3.40465	Sterimol/B3: 3.54828
Sterimol/B4: 5.73881	Sterimol/L: 16.6619

Surface and Volume Properties
Accessible surface: 518.093	Positive charged surface: 361.351	Negative charged surface: 156.743	Volume: 249.25
Hydrophobic surface: 333.85	Hydrophilic surface: 184.243

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.