MMsINC Database Search


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MMsINC code: MMs00000805

Type: Ionized
Formula: C₉H₁₀NO₂-

SMILES:

O=C([O-])C(N)c1ccc(cc1)C

InChI:

InChI=1/C9H11NO2/c1-6-2-4-7(5-3-6)8(10)9(11)12/h2-5,8H,10H2,1H3,(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)=57.3265 kcal/mol

Physical Properties
Molecular Weight: 164.184 g/mol	logS: -1.78001	SlogP: -0.15978	Reactive groups: 0

Topological Properties
Globularity: 0.0938762	Sterimol/B1: 3.22242	Sterimol/B2: 3.41118	Sterimol/B3: 3.97929
Sterimol/B4: 4.11745	Sterimol/L: 11.3409

Surface and Volume Properties
Accessible surface: 359.266	Positive charged surface: 189.186	Negative charged surface: 170.08	Volume: 160.875
Hydrophobic surface: 226.763	Hydrophilic surface: 132.503

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:

MMs00000804
ACDBLOCKS-ZINC02567159