NCID-ZINC01667835

MMsINC code: MMs02303942

• Type: Ionized
• Formula: C₁₀H₂₀NO₃+
• SMILES: O(C(=O)CC[NH+]1CC1)CCCCOC
• InChI: InChI=1/C10H19NO3/c1-13-8-2-3-9-14-10(12)4-5-11-6-7-11/h2-9H2,1H3/p+1

Potential Energy
Epot(MMFF94)=23.0118 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 202.274 g/mol
• logS: -0.44915
• SlogP: -0.7552
• Reactive groups: 1

Topological Properties

• Globularity: 0.024991
• Sterimol/B1: 2.82948
• Sterimol/B2: 3.09728
• Sterimol/B3: 3.18804
• Sterimol/B4: 3.97357
• Sterimol/L: 18.0294

Surface and Volume Properties

• Accessible surface: 487.242
• Positive charged surface: 434.857
• Negative charged surface: 52.3842
• Volume: 215.75
• Hydrophobic surface: 417.687
• Hydrophilic surface: 69.555

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 2
• 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