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MMsINC code: MMs02402109

Type: Ionized
Formula: C₁₀H₁₆NO+

SMILES:

OC(C[NH2+]Cc1ccccc1)C

InChI:

InChI=1/C10H15NO/c1-9(12)7-11-8-10-5-3-2-4-6-10/h2-6,9,11-12H,7-8H2,1H3/p+1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.83 kcal/mol

Physical Properties
Molecular Weight: 166.244 g/mol	logS: -1.22566	SlogP: 0.3972	Reactive groups: 0

Topological Properties
Globularity: 0.0751188	Sterimol/B1: 3.00975	Sterimol/B2: 3.45835	Sterimol/B3: 3.75118
Sterimol/B4: 3.86184	Sterimol/L: 13.2748

Surface and Volume Properties
Accessible surface: 403.648	Positive charged surface: 285.916	Negative charged surface: 117.733	Volume: 185.375
Hydrophobic surface: 318.662	Hydrophilic surface: 84.986

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:

MMs02402108
NCID-ZINC04769347