MMsINC Database Search


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MMsINC code: MMs03099789

Type: Ionized
Formula: C₉H₁₀NO₂-

SMILES:

O=C([O-])CC(C)c1ccncc1

InChI:

InChI=1/C9H11NO2/c1-7(6-9(11)12)8-2-4-10-5-3-8/h2-5,7H,6H2,1H3,(H,11,12)/p-1/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.1467 kcal/mol

Physical Properties
Molecular Weight: 164.184 g/mol	logS: -0.8152	SlogP: 0.3251	Reactive groups: 0

Topological Properties
Globularity: 0.214946	Sterimol/B1: 2.29644	Sterimol/B2: 3.55986	Sterimol/B3: 3.92211
Sterimol/B4: 4.95906	Sterimol/L: 11.0034

Surface and Volume Properties
Accessible surface: 353.571	Positive charged surface: 221.8	Negative charged surface: 131.771	Volume: 163.125
Hydrophobic surface: 228.362	Hydrophilic surface: 125.209

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs03099788
PUBCHEM-ZINC04203794