MMsINC Database Search


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MMsINC code: MMs03539400

Type: Neutral
Formula: C₁₃H₁₈N₂O₅

SMILES:

Oc1ccc(cc1)C(O)CNC(=O)CCC(N)C(O)=O

InChI:

InChI=1/C13H18N2O5/c14-10(13(19)20)5-6-12(18)15-7-11(17)8-1-3-9(16)4-2-8/h1-4,10-11,16-17H,5-7,14H2,(H,15,18)(H,19,20)/t10-,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.0345 kcal/mol

Physical Properties
Molecular Weight: 282.296 g/mol	logS: -0.73741	SlogP: -0.1706	Reactive groups: 0

Topological Properties
Globularity: 0.0470392	Sterimol/B1: 2.42528	Sterimol/B2: 2.91438	Sterimol/B3: 4.47749
Sterimol/B4: 4.68207	Sterimol/L: 17.8888

Surface and Volume Properties
Accessible surface: 533.408	Positive charged surface: 340.791	Negative charged surface: 192.617	Volume: 259.75
Hydrophobic surface: 251.006	Hydrophilic surface: 282.402

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.