MMsINC Database Search


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MMsINC code: MMs03855854

Type: Ionized
Formula: C₁₃H₁₆NO₃-

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.8444 kcal/mol

Physical Properties
Molecular Weight: 234.275 g/mol	logS: -3.34672	SlogP: 0.581	Reactive groups: 0

Topological Properties
Globularity: 0.163861	Sterimol/B1: 2.57219	Sterimol/B2: 2.59388	Sterimol/B3: 4.90723
Sterimol/B4: 6.7038	Sterimol/L: 13.1109

Surface and Volume Properties
Accessible surface: 467.638	Positive charged surface: 262.541	Negative charged surface: 205.097	Volume: 235
Hydrophobic surface: 322.474	Hydrophilic surface: 145.164

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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Parent related molecule:

MMs03855853
PUBCHEM-ZINC06762452