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MAYBRIDGE-ZINC04300876

MMsINC code: MMs02164114

Type: Ionized
Formula: C₁₁H₁₈NO+

SMILES:

Oc1cc(cc(C)c1C[NH+](C)C)C

InChI:

InChI=1/C11H17NO/c1-8-5-9(2)10(7-12(3)4)11(13)6-8/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)=24.1594 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 180.271 g/mol	logS: -1.81783	SlogP: 0.91994	Reactive groups: 0

Topological Properties
Globularity: 0.0975202	Sterimol/B1: 2.9619	Sterimol/B2: 3.41566	Sterimol/B3: 4.22545
Sterimol/B4: 4.93926	Sterimol/L: 12.1399

Surface and Volume Properties
Accessible surface: 409.872	Positive charged surface: 316.71	Negative charged surface: 93.1621	Volume: 203.5
Hydrophobic surface: 324.137	Hydrophilic surface: 85.735

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:

MMs02164113
MAYBRIDGE-ZINC04300876