MMsINC Database Search


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MMsINC code: MMs01084750

Type: Neutral
Formula: C₁₃H₁₅NO₅

SMILES:

O(C(=O)c1ccc(NC(=O)C(OCC)=O)cc1)CC

InChI:

InChI=1/C13H15NO5/c1-3-18-12(16)9-5-7-10(8-6-9)14-11(15)13(17)19-4-2/h5-8H,3-4H2,1-2H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.7993 kcal/mol

Physical Properties
Molecular Weight: 265.265 g/mol	logS: -3.03129	SlogP: 1.3649	Reactive groups: 0

Topological Properties
Globularity: 0.0145094	Sterimol/B1: 2.67835	Sterimol/B2: 3.08527	Sterimol/B3: 3.34653
Sterimol/B4: 4.41641	Sterimol/L: 19.4389

Surface and Volume Properties
Accessible surface: 532.874	Positive charged surface: 343.946	Negative charged surface: 188.928	Volume: 246.875
Hydrophobic surface: 351.499	Hydrophilic surface: 181.375

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.