MMsINC Database Search


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MMsINC code: MMs00465752

Type: Ionized
Formula: C₁₁H₁₂NO₄-

SMILES:

OC(CC(=O)[O-])CNC(=O)c1ccccc1

InChI:

InChI=1/C11H13NO4/c13-9(6-10(14)15)7-12-11(16)8-4-2-1-3-5-8/h1-5,9,13H,6-7H2,(H,12,16)(H,14,15)/p-1/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.3003 kcal/mol

Physical Properties
Molecular Weight: 222.22 g/mol	logS: -1.46668	SlogP: -1.0827	Reactive groups: 0

Topological Properties
Globularity: 0.0236138	Sterimol/B1: 2.70788	Sterimol/B2: 2.73992	Sterimol/B3: 3.33426
Sterimol/B4: 4.85114	Sterimol/L: 15.0202

Surface and Volume Properties
Accessible surface: 434.723	Positive charged surface: 234.475	Negative charged surface: 200.249	Volume: 205
Hydrophobic surface: 272.512	Hydrophilic surface: 162.211

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

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Parent related molecule:

MMs00465751
AURORAFEINCHEMIE-ZINC04072079