MMsINC Database Search


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MMsINC code: MMs03537282

Type: Ionized
Formula: C₉H₁₂NO₂+

SMILES:

Oc1cc(O)cc2CC([NH3+])Cc12

InChI:

InChI=1/C9H11NO2/c10-6-1-5-2-7(11)4-9(12)8(5)3-6/h2,4,6,11-12H,1,3,10H2/p+1/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.1001 kcal/mol

Physical Properties
Molecular Weight: 166.2 g/mol	logS: -0.54685	SlogP: -0.19316	Reactive groups: 0

Topological Properties
Globularity: 0.0513984	Sterimol/B1: 2.50809	Sterimol/B2: 2.56939	Sterimol/B3: 3.01627
Sterimol/B4: 5.95881	Sterimol/L: 10.889

Surface and Volume Properties
Accessible surface: 354.28	Positive charged surface: 263.163	Negative charged surface: 91.1176	Volume: 161.25
Hydrophobic surface: 192.916	Hydrophilic surface: 161.364

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

MMs03537281
PUBCHEM-ZINC06091295