MMsINC Database Search


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MMsINC code: MMs02231203

Type: Ionized
Formula: C₁₂H₁₄NO₃-

SMILES:

O=C(NC(CCc1ccccc1)C(=O)[O-])C

InChI:

InChI=1/C12H15NO3/c1-9(14)13-11(12(15)16)8-7-10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3,(H,13,14)(H,15,16)/p-1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.7849 kcal/mol

Physical Properties
Molecular Weight: 220.248 g/mol	logS: -2.0579	SlogP: -0.12623	Reactive groups: 0

Topological Properties
Globularity: 0.106882	Sterimol/B1: 2.25887	Sterimol/B2: 3.3972	Sterimol/B3: 3.92075
Sterimol/B4: 7.25588	Sterimol/L: 13.2281

Surface and Volume Properties
Accessible surface: 450.083	Positive charged surface: 243.743	Negative charged surface: 206.339	Volume: 219.375
Hydrophobic surface: 324.42	Hydrophilic surface: 125.663

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:

MMs02231202
NCID-ZINC01570990