MMsINC Database Search


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MMsINC code: MMs03808029

Type: Ionized
Formula: C₁₄H₁₆NO+

SMILES:

Oc1ccccc1CC([NH3+])c1ccccc1

InChI:

InChI=1/C14H15NO/c15-13(11-6-2-1-3-7-11)10-12-8-4-5-9-14(12)16/h1-9,13,16H,10,15H2/p+1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.5632 kcal/mol

Physical Properties
Molecular Weight: 214.288 g/mol	logS: -2.49283	SlogP: 2.01337	Reactive groups: 0

Topological Properties
Globularity: 0.104918	Sterimol/B1: 3.52754	Sterimol/B2: 3.76055	Sterimol/B3: 3.76647
Sterimol/B4: 4.48731	Sterimol/L: 14.3259

Surface and Volume Properties
Accessible surface: 449.148	Positive charged surface: 281.979	Negative charged surface: 167.169	Volume: 226.875
Hydrophobic surface: 374.373	Hydrophilic surface: 74.775

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs03808028
PUBCHEM-ZINC06582118