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PUBCHEM-ZINC05957989

MMsINC code: MMs03460817

Type: Ionized
Formula: C₁₁H₁₈NO+

SMILES:

O(C)c1ccc(cc1)CC[NH+](C)C

InChI:

InChI=1/C11H17NO/c1-12(2)9-8-10-4-6-11(13-3)7-5-10/h4-7H,8-9H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.1422 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 180.271 g/mol	logS: -1.34379	SlogP: 0.38217	Reactive groups: 0

Topological Properties
Globularity: 0.0635152	Sterimol/B1: 2.92498	Sterimol/B2: 2.97658	Sterimol/B3: 3.67224
Sterimol/B4: 4.61506	Sterimol/L: 14.3712

Surface and Volume Properties
Accessible surface: 429.506	Positive charged surface: 355.548	Negative charged surface: 73.958	Volume: 206.625
Hydrophobic surface: 363.875	Hydrophilic surface: 65.631

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 0

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:

MMs03460816
PUBCHEM-ZINC05957989