SPECS-ZINC04164442

MMsINC code: MMs03937828

• Type: Ionized
• Formula: C₁₃H₁₈NO₃-
• SMILES: O=C(NCCCC)C1C2CC(C=C2)C1C(=O)[O-]
• InChI: InChI=1/C13H19NO3/c1-2-3-6-14-12(15)10-8-4-5-9(7-8)11(10)13(16)17/h4-5,8-11H,2-3,6-7H2,1H3,(H,14,15)(H,16,17)/p-1/t8-,9+,10+,11+/m1/s1

Potential Energy
Epot(MMFF94)=17.8579 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 236.291 g/mol
• logS: -1.40824
• SlogP: 0.0909
• Reactive groups: 0

Topological Properties

• Globularity: 0.0682289
• Sterimol/B1: 3.22517
• Sterimol/B2: 3.60095
• Sterimol/B3: 4.3174
• Sterimol/B4: 4.7622
• Sterimol/L: 14.3663

Surface and Volume Properties

• Accessible surface: 461.006
• Positive charged surface: 319.885
• Negative charged surface: 141.12
• Volume: 233
• Hydrophobic surface: 314.88
• Hydrophilic surface: 146.126

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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