MMsINC Database Search


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MMsINC code: MMs02840447

Type: Ionized
Formula: C₁₀H₁₆NO₂+

SMILES:

O(C)c1ccccc1C(O)C([NH3+])C

InChI:

InChI=1/C10H15NO2/c1-7(11)10(12)8-5-3-4-6-9(8)13-2/h3-7,10,12H,11H2,1-2H3/p+1/t7-,10+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.246 kcal/mol

Physical Properties
Molecular Weight: 182.243 g/mol	logS: -1.20046	SlogP: 0.4545	Reactive groups: 0

Topological Properties
Globularity: 0.150472	Sterimol/B1: 3.08114	Sterimol/B2: 3.53414	Sterimol/B3: 4.05108
Sterimol/B4: 5.96277	Sterimol/L: 10.6844

Surface and Volume Properties
Accessible surface: 397.3	Positive charged surface: 308.655	Negative charged surface: 88.6451	Volume: 193.5
Hydrophobic surface: 290.768	Hydrophilic surface: 106.532

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Parent related molecule:

MMs02840446
PUBCHEM-ZINC01997840