MMsINC Database Search


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MMsINC code: MMs02380771

Type: Neutral
Formula: C₁₁H₂₃NO

SMILES:

OC1CCCCCC1NCCCC

InChI:

InChI=1/C11H23NO/c1-2-3-9-12-10-7-5-4-6-8-11(10)13/h10-13H,2-9H2,1H3/t10-,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.7632 kcal/mol

Physical Properties
Molecular Weight: 185.311 g/mol	logS: -1.67028	SlogP: 2.0697	Reactive groups: 0

Topological Properties
Globularity: 0.0766566	Sterimol/B1: 3.16872	Sterimol/B2: 3.21724	Sterimol/B3: 4.11251
Sterimol/B4: 4.54785	Sterimol/L: 13.7003

Surface and Volume Properties
Accessible surface: 430.652	Positive charged surface: 347.811	Negative charged surface: 82.8416	Volume: 211.625
Hydrophobic surface: 354.125	Hydrophilic surface: 76.527

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

MMs02380772
NCID-ZINC03593916