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MICROSOURCE-ZINC01530365

MMsINC code: MMs02187807

Type: Neutral
Formula: C₈H₁₅NO

SMILES:

O=C(CC1NCCCC1)C

InChI:

InChI=1/C8H15NO/c1-7(10)6-8-4-2-3-5-9-8/h8-9H,2-6H2,1H3/t8-/m1/s1

Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.1682 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 141.214 g/mol	logS: -0.33226	SlogP: 1.1076	Reactive groups: 1

Topological Properties
Globularity: 0.104302	Sterimol/B1: 2.83562	Sterimol/B2: 2.95014	Sterimol/B3: 3.72035
Sterimol/B4: 3.94041	Sterimol/L: 11.1765

Surface and Volume Properties
Accessible surface: 349.385	Positive charged surface: 271.021	Negative charged surface: 78.3636	Volume: 157.125
Hydrophobic surface: 299.169	Hydrophilic surface: 50.216

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs02187808
MICROSOURCE-ZINC01530365