PUBCHEM-ZINC02516042

MMsINC code: MMs02891456

• Type: Ionized
• Formula: C₈H₁₇ClNO₂+
• SMILES: ClCC[NH+](CCOC(=O)C)CC
• InChI: InChI=1/C8H16ClNO2/c1-3-10(5-4-9)6-7-12-8(2)11/h3-7H2,1-2H3/p+1

Potential Energy
Epot(MMFF94)=27.0998 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 194.682 g/mol
• logS: -0.97206
• SlogP: -0.3069
• Reactive groups: 1

Topological Properties

• Globularity: 0.106727
• Sterimol/B1: 2.44789
• Sterimol/B2: 2.56056
• Sterimol/B3: 3.60542
• Sterimol/B4: 5.73013
• Sterimol/L: 13.8132

Surface and Volume Properties

• Accessible surface: 411.791
• Positive charged surface: 267.378
• Negative charged surface: 144.414
• Volume: 196.375
• Hydrophobic surface: 254.8
• Hydrophilic surface: 156.991

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