NANOSIN-ZINC02024018

MMsINC code: MMs02201387

• Type: Neutral
• Formula: C₇H₁₃NO₃
• SMILES: OC(=O)CCCCCNC=O
• InChI: InChI=1/C7H13NO3/c9-6-8-5-3-1-2-4-7(10)11/h6H,1-5H2,(H,8,9)(H,10,11)

Potential Energy
Epot(MMFF94)=-7.16371 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 159.185 g/mol
• logS: -0.14246
• SlogP: 0.3774
• Reactive groups: 0

Topological Properties

• Globularity: 0.0330223
• Sterimol/B1: 2.375
• Sterimol/B2: 2.37599
• Sterimol/B3: 2.48499
• Sterimol/B4: 3.68463
• Sterimol/L: 14.2914

Surface and Volume Properties

• Accessible surface: 375.617
• Positive charged surface: 276.443
• Negative charged surface: 99.174
• Volume: 156.375
• Hydrophobic surface: 186.594
• Hydrophilic surface: 189.023

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• 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