MMsINC Database Search


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MMsINC code: MMs00012925

Type: Ionized
Formula: C₁₂H₁₄NO₅-

SMILES:

O(Cc1ccccc1)C(=O)NCCC(O)C(=O)[O-]

InChI:

InChI=1/C12H15NO5/c14-10(11(15)16)6-7-13-12(17)18-8-9-4-2-1-3-5-9/h1-5,10,14H,6-8H2,(H,13,17)(H,15,16)/p-1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.9978 kcal/mol

Physical Properties
Molecular Weight: 252.246 g/mol	logS: -1.86335	SlogP: -0.3199	Reactive groups: 0

Topological Properties
Globularity: 0.0447545	Sterimol/B1: 2.98359	Sterimol/B2: 3.32637	Sterimol/B3: 4.28884
Sterimol/B4: 4.60085	Sterimol/L: 16.129

Surface and Volume Properties
Accessible surface: 493.168	Positive charged surface: 284.756	Negative charged surface: 208.412	Volume: 231.875
Hydrophobic surface: 305.507	Hydrophilic surface: 187.661

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs00012924
ACROSORGANICS-ZINC02145780