MMsINC Database Search


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MMsINC code: MMs03275718

Type: Ionized
Formula: C₁₁H₂₂NO₂+

SMILES:

O(C(=O)CCC1CC([NH3+])CCC1)CC

InChI:

InChI=1/C11H21NO2/c1-2-14-11(13)7-6-9-4-3-5-10(12)8-9/h9-10H,2-8,12H2,1H3/p+1/t9-,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.80352 kcal/mol

Physical Properties
Molecular Weight: 200.302 g/mol	logS: -1.42228	SlogP: 1.1304	Reactive groups: 1

Topological Properties
Globularity: 0.0707845	Sterimol/B1: 2.64892	Sterimol/B2: 3.71991	Sterimol/B3: 3.80815
Sterimol/B4: 4.13052	Sterimol/L: 14.9511

Surface and Volume Properties
Accessible surface: 458.005	Positive charged surface: 377.89	Negative charged surface: 80.1151	Volume: 219.5
Hydrophobic surface: 334.215	Hydrophilic surface: 123.79

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs03275717
PUBCHEM-ZINC05458284