MMsINC Database Search


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MMsINC code: MMs00024000

Type: Ionized
Formula: C₁₂H₁₈NO+

SMILES:

O(Cc1ccccc1)C1CCCC1[NH3+]

InChI:

InChI=1/C12H17NO/c13-11-7-4-8-12(11)14-9-10-5-2-1-3-6-10/h1-3,5-6,11-12H,4,7-9,13H2/p+1/t11-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.6401 kcal/mol

Physical Properties
Molecular Weight: 192.282 g/mol	logS: -1.9222	SlogP: 1.6326	Reactive groups: 0

Topological Properties
Globularity: 0.12182	Sterimol/B1: 3.49458	Sterimol/B2: 3.82795	Sterimol/B3: 4.17997
Sterimol/B4: 4.19415	Sterimol/L: 13.3103

Surface and Volume Properties
Accessible surface: 435.215	Positive charged surface: 325.399	Negative charged surface: 109.816	Volume: 211.625
Hydrophobic surface: 362.296	Hydrophilic surface: 72.919

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs00023999
ALFAAESAR-ZINC02572634