MMsINC Database Search


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MMsINC code: MMs00001926

Type: Neutral
Formula: C₉H₁₁NO₃

SMILES:

O(C)c1cc(ccc1)C(N)C(O)=O

InChI:

InChI=1/C9H11NO3/c1-13-7-4-2-3-6(5-7)8(10)9(11)12/h2-5,8H,10H2,1H3,(H,11,12)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.8586 kcal/mol

Physical Properties
Molecular Weight: 181.191 g/mol	logS: -1.09602	SlogP: 0.8751	Reactive groups: 0

Topological Properties
Globularity: 0.102868	Sterimol/B1: 3.09517	Sterimol/B2: 3.12987	Sterimol/B3: 3.37395
Sterimol/B4: 4.93572	Sterimol/L: 11.5409

Surface and Volume Properties
Accessible surface: 374.505	Positive charged surface: 248.063	Negative charged surface: 126.442	Volume: 172
Hydrophobic surface: 224.781	Hydrophilic surface: 149.724

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	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

MMs00001927
ACDBLOCKS-ZINC04203231