MMsINC Database Search


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MMsINC code: MMs00424739

Type: Ionized
Formula: C₁₁H₁₈NO+

SMILES:

O(C(C)C)c1ccc(cc1)C([NH3+])C

InChI:

InChI=1/C11H17NO/c1-8(2)13-11-6-4-10(5-7-11)9(3)12/h4-9H,12H2,1-3H3/p+1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.4465 kcal/mol

Physical Properties
Molecular Weight: 180.271 g/mol	logS: -2.05742	SlogP: 1.8722	Reactive groups: 0

Topological Properties
Globularity: 0.0893529	Sterimol/B1: 2.51888	Sterimol/B2: 2.65405	Sterimol/B3: 4.27606
Sterimol/B4: 4.82839	Sterimol/L: 13.4269

Surface and Volume Properties
Accessible surface: 423.611	Positive charged surface: 310.979	Negative charged surface: 112.632	Volume: 203.375
Hydrophobic surface: 300.095	Hydrophilic surface: 123.516

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Parent related molecule:

MMs00424738
ASINEX-ZINC04992624