MMsINC Database Search


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MMsINC code: MMs02356709

Type: Ionized
Formula: C₁₂H₁₄NO₄-

SMILES:

O(Cc1ccccc1)C(=O)NC(CC(=O)[O-])C

InChI:

InChI=1/C12H15NO4/c1-9(7-11(14)15)13-12(16)17-8-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,13,16)(H,14,15)/p-1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-3.64459 kcal/mol

Physical Properties
Molecular Weight: 236.247 g/mol	logS: -2.07325	SlogP: 0.7077	Reactive groups: 0

Topological Properties
Globularity: 0.0896096	Sterimol/B1: 2.3659	Sterimol/B2: 3.60952	Sterimol/B3: 4.11503
Sterimol/B4: 6.40812	Sterimol/L: 14.1343

Surface and Volume Properties
Accessible surface: 476.894	Positive charged surface: 272.289	Negative charged surface: 204.606	Volume: 226.5
Hydrophobic surface: 318.155	Hydrophilic surface: 158.739

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs02356708
NCID-ZINC01734305