MMsINC Database Search


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MMsINC code: MMs03038982

Type: Ionized
Formula: C₉H₁₀NO₂-

SMILES:

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

InChI:

InChI=1/C9H11NO2/c1-6-3-2-4-7(5-6)8(10)9(11)12/h2-5,8H,10H2,1H3,(H,11,12)/p-1/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.6507 kcal/mol

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

Topological Properties
Globularity: 0.104484	Sterimol/B1: 2.44101	Sterimol/B2: 3.33899	Sterimol/B3: 4.02112
Sterimol/B4: 5.56633	Sterimol/L: 10.8535

Surface and Volume Properties
Accessible surface: 354.432	Positive charged surface: 187.846	Negative charged surface: 166.586	Volume: 163
Hydrophobic surface: 221.853	Hydrophilic surface: 132.579

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:

MMs03038981
PUBCHEM-ZINC03676824