ACROSORGANICS-ZINC06661659

MMsINC code: MMs00018997

• Type: Ionized
• Formula: C₆H₉O₃-
• SMILES: OC1CCCC1C(=O)[O-]
• InChI: InChI=1/C6H10O3/c7-5-3-1-2-4(5)6(8)9/h4-5,7H,1-3H2,(H,8,9)/p-1/t4-,5+/m1/s1

Potential Energy
Epot(MMFF94)=3.62141 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 129.135 g/mol
• logS: -0.15492
• SlogP: -1.1027
• Reactive groups: 0

Topological Properties

• Globularity: 0.428051
• Sterimol/B1: 2.52144
• Sterimol/B2: 3.62063
• Sterimol/B3: 3.62658
• Sterimol/B4: 3.98394
• Sterimol/L: 8.16574

Surface and Volume Properties

• Accessible surface: 282.428
• Positive charged surface: 174.037
• Negative charged surface: 108.391
• Volume: 117
• Hydrophobic surface: 171.071
• Hydrophilic surface: 111.357

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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