NANOSIN-ZINC01667748

MMsINC code: MMs02199056

• Type: Ionized
• Formula: C₁₃H₃₀NO+
• SMILES: O(CCCC[NH+](CCCC)CCCC)C
• InChI: InChI=1/C13H29NO/c1-4-6-10-14(11-7-5-2)12-8-9-13-15-3/h4-13H2,1-3H3/p+1

Potential Energy
Epot(MMFF94)=14.512 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 216.389 g/mol
• logS: -2.09862
• SlogP: 1.8981
• Reactive groups: 0

Topological Properties

• Globularity: 0.0844251
• Sterimol/B1: 2.16221
• Sterimol/B2: 2.51023
• Sterimol/B3: 4.29386
• Sterimol/B4: 11.011
• Sterimol/L: 14.5448

Surface and Volume Properties

• Accessible surface: 555.435
• Positive charged surface: 479.429
• Negative charged surface: 76.0057
• Volume: 269.5
• Hydrophobic surface: 490.967
• Hydrophilic surface: 64.468

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• Acid groups: 0
• Basic groups: 1
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1