MMsINC Database Search


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MMsINC code: MMs00287680

Type: Neutral
Formula: C₁₃H₁₅NO₅

SMILES:

OC(=O)C(NC(=O)CCC(O)=O)Cc1ccccc1

InChI:

InChI=1/C13H15NO5/c15-11(6-7-12(16)17)14-10(13(18)19)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,14,15)(H,16,17)(H,18,19)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.0943 kcal/mol

Physical Properties
Molecular Weight: 265.265 g/mol	logS: -1.348	SlogP: 0.66327	Reactive groups: 0

Topological Properties
Globularity: 0.109856	Sterimol/B1: 2.52358	Sterimol/B2: 3.19276	Sterimol/B3: 3.74029
Sterimol/B4: 9.12857	Sterimol/L: 13.5118

Surface and Volume Properties
Accessible surface: 494.913	Positive charged surface: 289.239	Negative charged surface: 205.674	Volume: 244.25
Hydrophobic surface: 278.989	Hydrophilic surface: 215.924

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

MMs00287681
ASINEX-ZINC03175547