AURORAFEINCHEMIE-ZINC06779975

MMsINC code: MMs00481623

• Type: Neutral
• Formula: C₂₂H₃₀O₆
• SMILES: O1CC(=CC1=O)C1CCC2(O)C3C(CCC12C)C(=O)CCC(O)CC(=O)CC3
• InChI: InChI=1/C22H30O6/c1-21-8-6-16-18(4-2-14(23)11-15(24)3-5-19(16)25)22(21,27)9-7-17(21)13-10-20(26)28-12-13/h10,15-18,24,27H,2-9,11-12H2,1H3/t15-,16+,17-,18-,21+,22+/m1/s1

Potential Energy
Epot(MMFF94)=173.361 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 390.476 g/mol
• logS: -2.09087
• SlogP: 2.1064
• Reactive groups: 0

Topological Properties

• Globularity: 0.246669
• Sterimol/B1: 2.33371
• Sterimol/B2: 3.32197
• Sterimol/B3: 5.26336
• Sterimol/B4: 7.46159
• Sterimol/L: 13.192

Surface and Volume Properties

• Accessible surface: 535.214
• Positive charged surface: 363.203
• Negative charged surface: 172.011
• Volume: 359.625
• Hydrophobic surface: 361.109
• Hydrophilic surface: 174.105

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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