MMsINC Database Search


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MMsINC code: MMs02660033

Type: Ionized
Formula: C₁₁H₁₂NO₃-

SMILES:

O=C(CC(C(=O)[O-])C)c1cc(N)ccc1

InChI:

InChI=1/C11H13NO3/c1-7(11(14)15)5-10(13)8-3-2-4-9(12)6-8/h2-4,6-7H,5,12H2,1H3,(H,14,15)/p-1/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.9116 kcal/mol

Physical Properties
Molecular Weight: 206.221 g/mol	logS: -1.63257	SlogP: 0.2276	Reactive groups: 0

Topological Properties
Globularity: 0.0457019	Sterimol/B1: 2.36606	Sterimol/B2: 2.60377	Sterimol/B3: 3.85159
Sterimol/B4: 5.39127	Sterimol/L: 13.5902

Surface and Volume Properties
Accessible surface: 410.612	Positive charged surface: 232.614	Negative charged surface: 177.998	Volume: 197.625
Hydrophobic surface: 222.086	Hydrophilic surface: 188.526

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:

MMs02660032
PUBCHEM-ZINC00345362