MMsINC Database Search


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MMsINC code: MMs01348176

Type: Neutral
Formula: C₁₁H₁₂NO₃-

SMILES:

O=C(NC(C(=O)[O-])C)c1ccccc1C

InChI:

InChI=1/C11H13NO3/c1-7-5-3-4-6-9(7)10(13)12-8(2)11(14)15/h3-6,8H,1-2H3,(H,12,13)(H,14,15)/p-1/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.8825 kcal/mol

Physical Properties
Molecular Weight: 206.221 g/mol	logS: -2.58843	SlogP: -0.13678	Reactive groups: 0

Topological Properties
Globularity: 0.0981235	Sterimol/B1: 1.969	Sterimol/B2: 3.55959	Sterimol/B3: 3.60674
Sterimol/B4: 6.85482	Sterimol/L: 12.5199

Surface and Volume Properties
Accessible surface: 413.939	Positive charged surface: 220.221	Negative charged surface: 193.718	Volume: 200
Hydrophobic surface: 282.565	Hydrophilic surface: 131.374

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

MMs01348177
ENAMINE-ZINC03281477