MMsINC Database Search


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MMsINC code: MMs03480365

Type: Ionized
Formula: C₁₀H₁₆NO₂+

SMILES:

Oc1ccc(cc1)C(O)CC[NH2+]C

InChI:

InChI=1/C10H15NO2/c1-11-7-6-10(13)8-2-4-9(12)5-3-8/h2-5,10-13H,6-7H2,1H3/p+1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.2732 kcal/mol

Physical Properties
Molecular Weight: 182.243 g/mol	logS: -0.73827	SlogP: 0.1044	Reactive groups: 0

Topological Properties
Globularity: 0.0830602	Sterimol/B1: 2.5485	Sterimol/B2: 3.53243	Sterimol/B3: 3.98415
Sterimol/B4: 4.28039	Sterimol/L: 14.0642

Surface and Volume Properties
Accessible surface: 416.31	Positive charged surface: 314.713	Negative charged surface: 101.597	Volume: 192.875
Hydrophobic surface: 269.411	Hydrophilic surface: 146.899

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:

MMs03480364
PUBCHEM-ZINC05996373