MMsINC Database Search


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MMsINC code: MMs02842041

Type: Ionized
Formula: C₁₁H₁₈NO+

SMILES:

OCC[NH2+]C(Cc1ccccc1)C

InChI:

InChI=1/C11H17NO/c1-10(12-7-8-13)9-11-5-3-2-4-6-11/h2-6,10,12-13H,7-9H2,1H3/p+1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.4827 kcal/mol

Physical Properties
Molecular Weight: 180.271 g/mol	logS: -1.28713	SlogP: 0.17327	Reactive groups: 0

Topological Properties
Globularity: 0.205558	Sterimol/B1: 2.50876	Sterimol/B2: 3.71413	Sterimol/B3: 3.77292
Sterimol/B4: 6.9704	Sterimol/L: 10.9387

Surface and Volume Properties
Accessible surface: 411.27	Positive charged surface: 311.477	Negative charged surface: 99.7933	Volume: 203.625
Hydrophobic surface: 341.12	Hydrophilic surface: 70.15

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

search links for this molecule:

Parent related molecule:

MMs02842040
PUBCHEM-ZINC01999701