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NCID-ZINC05520578

MMsINC code: MMs02470339

Type: Neutral
Formula: C₈H₁₇NO

SMILES:

OC1CCCC1NC(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.5595 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 143.23 g/mol	logS: -0.56351	SlogP: 0.8978	Reactive groups: 0

Topological Properties
Globularity: 0.152513	Sterimol/B1: 2.27182	Sterimol/B2: 2.81351	Sterimol/B3: 3.75649
Sterimol/B4: 4.5867	Sterimol/L: 10.5591

Surface and Volume Properties
Accessible surface: 358.028	Positive charged surface: 269.524	Negative charged surface: 88.5032	Volume: 162.5
Hydrophobic surface: 257.301	Hydrophilic surface: 100.727

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

MMs02470340
NCID-ZINC05520578