MMsINC Database Search


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MMsINC code: MMs01290619

Type: Neutral
Formula: C₁₃H₁₆NO₃-

SMILES:

O=C(NC(CC(=O)[O-])c1ccccc1)C(C)C

InChI:

InChI=1/C13H17NO3/c1-9(2)13(17)14-11(8-12(15)16)10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3,(H,14,17)(H,15,16)/p-1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.0058 kcal/mol

Physical Properties
Molecular Weight: 234.275 g/mol	logS: -2.08012	SlogP: 0.7354	Reactive groups: 0

Topological Properties
Globularity: 0.210307	Sterimol/B1: 2.45403	Sterimol/B2: 3.51289	Sterimol/B3: 4.86211
Sterimol/B4: 7.21932	Sterimol/L: 11.9138

Surface and Volume Properties
Accessible surface: 457.203	Positive charged surface: 267.597	Negative charged surface: 189.606	Volume: 233.625
Hydrophobic surface: 313.507	Hydrophilic surface: 143.696

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

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Ions/Tautomers related molecules

MMs01290620
ENAMINE-ZINC03121464