MMsINC Database Search


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MMsINC code: MMs00482686

Type: Ionized
Formula: C₉H₁₀NO₂-

SMILES:

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

InChI:

InChI=1/C9H11NO2/c1-10-8(9(11)12)7-5-3-2-4-6-7/h2-6,8,10H,1H3,(H,11,12)/p-1/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7986 kcal/mol

Physical Properties
Molecular Weight: 164.184 g/mol	logS: -1.38167	SlogP: -0.2075	Reactive groups: 0

Topological Properties
Globularity: 0.149352	Sterimol/B1: 2.29997	Sterimol/B2: 3.39939	Sterimol/B3: 4.02352
Sterimol/B4: 5.41348	Sterimol/L: 10.9799

Surface and Volume Properties
Accessible surface: 357.168	Positive charged surface: 204.266	Negative charged surface: 152.902	Volume: 162.875
Hydrophobic surface: 267.991	Hydrophilic surface: 89.177

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:

MMs00482685
BACHEM-ZINC02042749