MMsINC Database Search


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MMsINC code: MMs02255583

Type: Ionized
Formula: C₉H₁₂NO₂+

SMILES:

Oc1ccc(cc1)C(=O)C([NH3+])C

InChI:

InChI=1/C9H11NO2/c1-6(10)9(12)7-2-4-8(11)5-3-7/h2-6,11H,10H2,1H3/p+1/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.2717 kcal/mol

Physical Properties
Molecular Weight: 166.2 g/mol	logS: -1.32202	SlogP: 0.2053	Reactive groups: 0

Topological Properties
Globularity: 0.0769439	Sterimol/B1: 2.30423	Sterimol/B2: 2.57704	Sterimol/B3: 3.91421
Sterimol/B4: 4.97597	Sterimol/L: 11.8009

Surface and Volume Properties
Accessible surface: 357.456	Positive charged surface: 236.26	Negative charged surface: 121.197	Volume: 166
Hydrophobic surface: 197.217	Hydrophilic surface: 160.239

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs02255582
NCID-ZINC01602810