AURORAFEINCHEMIE-ZINC04025720

MMsINC code: MMs00461372

• Type: Neutral
• Formula: C₂₃H₃₂O₅
• SMILES: O(C(=O)CCC(O)=O)C1CCC2C3C(CCC12C)C1(C(=CC(=O)CC1)CC3)C
• InChI: InChI=1/C23H32O5/c1-22-11-9-15(24)13-14(22)3-4-16-17-5-6-19(23(17,2)12-10-18(16)22)28-21(27)8-7-20(25)26/h13,16-19H,3-12H2,1-2H3,(H,25,26)/t16-,17+,18-,19+,22+,23+/m1/s1

Potential Energy
Epot(MMFF94)=126.788 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 388.504 g/mol
• logS: -4.83446
• SlogP: 4.2949
• Reactive groups: 1

Topological Properties

• Globularity: 0.0598967
• Sterimol/B1: 2.29568
• Sterimol/B2: 4.62106
• Sterimol/B3: 4.71111
• Sterimol/B4: 4.74724
• Sterimol/L: 20.2085

Surface and Volume Properties

• Accessible surface: 627.542
• Positive charged surface: 431.645
• Negative charged surface: 195.897
• Volume: 374.5
• Hydrophobic surface: 430.143
• Hydrophilic surface: 197.399

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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