MMsINC Database Search


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MMsINC code: MMs02333972

Type: Ionized
Formula: C₉H₂₂NO₂+

SMILES:

O(CCCC(O)C[NH2+]C(C)C)C

InChI:

InChI=1/C9H21NO2/c1-8(2)10-7-9(11)5-4-6-12-3/h8-11H,4-7H2,1-3H3/p+1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.1335 kcal/mol

Physical Properties
Molecular Weight: 176.28 g/mol	logS: -0.33115	SlogP: -0.2543	Reactive groups: 0

Topological Properties
Globularity: 0.0409374	Sterimol/B1: 2.3381	Sterimol/B2: 2.99345	Sterimol/B3: 3.08413
Sterimol/B4: 4.85085	Sterimol/L: 15.4455

Surface and Volume Properties
Accessible surface: 440.068	Positive charged surface: 376.304	Negative charged surface: 63.7643	Volume: 203.125
Hydrophobic surface: 342.804	Hydrophilic surface: 97.264

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs02333971
NCID-ZINC01705414