MMsINC Database Search


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MMsINC code: MMs01724904

Type: Ionized
Formula: C₉H₁₄NO₂+

SMILES:

Oc1cc(ccc1)C(O)C([NH3+])C

InChI:

InChI=1/C9H13NO2/c1-6(10)9(12)7-3-2-4-8(11)5-7/h2-6,9,11-12H,10H2,1H3/p+1/t6-,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.8634 kcal/mol

Physical Properties
Molecular Weight: 168.216 g/mol	logS: -0.78813	SlogP: 0.1515	Reactive groups: 0

Topological Properties
Globularity: 0.158945	Sterimol/B1: 2.2713	Sterimol/B2: 3.19834	Sterimol/B3: 4.4957
Sterimol/B4: 5.03669	Sterimol/L: 11.0559

Surface and Volume Properties
Accessible surface: 370.002	Positive charged surface: 261.57	Negative charged surface: 108.432	Volume: 171.5
Hydrophobic surface: 209.908	Hydrophilic surface: 160.094

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

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:

MMs01724903
FDA-ZINC00001695