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CHEMBLOCK-ZINC04342481

MMsINC code: MMs00547414

Type: Ionized
Formula: C₈H₁₆NO+

SMILES:

O=C1CC[NH+](C)C(C)C1C

InChI:

InChI=1/C8H15NO/c1-6-7(2)9(3)5-4-8(6)10/h6-7H,4-5H2,1-3H3/p+1/t6-,7+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.1458 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 142.222 g/mol	logS: -0.23705	SlogP: -0.5015	Reactive groups: 0

Topological Properties
Globularity: 0.29531	Sterimol/B1: 2.3444	Sterimol/B2: 3.15314	Sterimol/B3: 4.12194
Sterimol/B4: 5.46811	Sterimol/L: 8.76807

Surface and Volume Properties
Accessible surface: 332.95	Positive charged surface: 256.231	Negative charged surface: 76.7191	Volume: 157.625
Hydrophobic surface: 228.28	Hydrophilic surface: 104.67

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

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Parent related molecule:

MMs00547413
CHEMBLOCK-ZINC04342481