CHEMBRIDGE-ZINC02963905

MMsINC code: MMs00743796

• Type: Ionized
• Formula: C₉H₁₈NO₃+
• SMILES: O1CC[NH+](CC1)CCCOC(=O)C
• InChI: InChI=1/C9H17NO3/c1-9(11)13-6-2-3-10-4-7-12-8-5-10/h2-8H2,1H3/p+1

Potential Energy
Epot(MMFF94)=35.8781 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 188.247 g/mol
• logS: -0.37282
• SlogP: -1.1453
• Reactive groups: 0

Topological Properties

• Globularity: 0.0547254
• Sterimol/B1: 2.71788
• Sterimol/B2: 3.29452
• Sterimol/B3: 3.54906
• Sterimol/B4: 4.21798
• Sterimol/L: 14.3972

Surface and Volume Properties

• Accessible surface: 425.294
• Positive charged surface: 347.946
• Negative charged surface: 77.3484
• Volume: 194.5
• Hydrophobic surface: 338.963
• Hydrophilic surface: 86.331

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