MMsINC Database Search


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MMsINC code: MMs02345147

Type: Ionized
Formula: C₉H₁₀NO₂-

SMILES:

O=C([O-])c1cc(C)c(NC)cc1

InChI:

InChI=1/C9H11NO2/c1-6-5-7(9(11)12)3-4-8(6)10-2/h3-5,10H,1-2H3,(H,11,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.3378 kcal/mol

Physical Properties
Molecular Weight: 164.184 g/mol	logS: -1.57166	SlogP: 0.40022	Reactive groups: 0

Topological Properties
Globularity: 0.0263513	Sterimol/B1: 2.22503	Sterimol/B2: 2.37926	Sterimol/B3: 2.37978
Sterimol/B4: 6.46197	Sterimol/L: 11.6888

Surface and Volume Properties
Accessible surface: 356.596	Positive charged surface: 215.744	Negative charged surface: 140.852	Volume: 162.375
Hydrophobic surface: 255.081	Hydrophilic surface: 101.515

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

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:

MMs02345146
NCID-ZINC01720159