ENAMINE-ZINC05201587

MMsINC code: MMs01596000

• Type: Neutral
• Formula: C₂₀H₃₁O₃-
• SMILES: OC1CC2CCC3C4CCC(C(=O)[O-])C4(CCC3C2(CC1)C)C
• InChI: InChI=1/C20H32O3/c1-19-9-7-13(21)11-12(19)3-4-14-15-5-6-17(18(22)23)20(15,2)10-8-16(14)19/h12-17,21H,3-11H2,1-2H3,(H,22,23)/p-1/t12-,13-,14-,15+,16-,17+,19-,20+/m0/s1

Potential Energy
Epot(MMFF94)=93.1777 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 319.465 g/mol
• logS: -6.12153
• SlogP: 2.7561
• Reactive groups: 0

Topological Properties

• Globularity: 0.140619
• Sterimol/B1: 2.02464
• Sterimol/B2: 3.70723
• Sterimol/B3: 5.02977
• Sterimol/B4: 6.0876
• Sterimol/L: 15.4955

Surface and Volume Properties

• Accessible surface: 521.591
• Positive charged surface: 374.852
• Negative charged surface: 146.739
• Volume: 329.25
• Hydrophobic surface: 374.781
• Hydrophilic surface: 146.81

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

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