MMsINC Database Search


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MMsINC code: MMs00484971

Type: Ionized
Formula: C₉H₁₃N₂O₂+

SMILES:

Oc1ccc(cc1)CC([NH3+])C(=O)N

InChI:

InChI=1/C9H12N2O2/c10-8(9(11)13)5-6-1-3-7(12)4-2-6/h1-4,8,12H,5,10H2,(H2,11,13)/p+1/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.7 kcal/mol

Physical Properties
Molecular Weight: 181.215 g/mol	logS: -1.00349	SlogP: -0.96953	Reactive groups: 0

Topological Properties
Globularity: 0.10909	Sterimol/B1: 2.12712	Sterimol/B2: 2.40509	Sterimol/B3: 4.24942
Sterimol/B4: 4.60031	Sterimol/L: 12.5044

Surface and Volume Properties
Accessible surface: 385.535	Positive charged surface: 257.965	Negative charged surface: 127.571	Volume: 177.5
Hydrophobic surface: 182.668	Hydrophilic surface: 202.867

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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:

MMs00484970
BACHEM-ZINC04899513