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NCID-ZINC05520578

MMsINC code: MMs02470340

Type: Ionized
Formula: C₈H₁₈NO+

SMILES:

OC1CCCC1[NH2+]C(C)C

InChI:

InChI=1/C8H17NO/c1-6(2)9-7-4-3-5-8(7)10/h6-10H,3-5H2,1-2H3/p+1/t7-,8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.1528 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 144.238 g/mol	logS: -0.53912	SlogP: -0.1284	Reactive groups: 0

Topological Properties
Globularity: 0.194039	Sterimol/B1: 2.23208	Sterimol/B2: 3.75151	Sterimol/B3: 3.90279
Sterimol/B4: 4.86345	Sterimol/L: 10.7644

Surface and Volume Properties
Accessible surface: 362.592	Positive charged surface: 285.715	Negative charged surface: 76.8772	Volume: 165
Hydrophobic surface: 262.776	Hydrophilic surface: 99.816

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02470339
NCID-ZINC05520578