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PUBCHEM-ZINC02600069

MMsINC code: MMs02905710

Type: Ionized
Formula: C₁₁H₁₈NO+

SMILES:

Oc1cc(C)c(cc1C)C[NH+](C)C

InChI:

InChI=1/C11H17NO/c1-8-6-11(13)9(2)5-10(8)7-12(3)4/h5-6,13H,7H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.1989 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 180.271 g/mol	logS: -1.50438	SlogP: 0.91994	Reactive groups: 0

Topological Properties
Globularity: 0.0985324	Sterimol/B1: 2.4213	Sterimol/B2: 2.79378	Sterimol/B3: 3.55143
Sterimol/B4: 6.73224	Sterimol/L: 11.7045

Surface and Volume Properties
Accessible surface: 408.256	Positive charged surface: 310.549	Negative charged surface: 97.7071	Volume: 204.5
Hydrophobic surface: 317.871	Hydrophilic surface: 90.385

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02905709
PUBCHEM-ZINC02600069