AURORAFEINCHEMIE-ZINC04026300

MMsINC code: MMs00461643

• Type: Neutral
• Formula: C₂₃H₃₄O₅
• SMILES: O1CC(=CC1=O)C1CCC2(O)C3C(CCC12C)C1(C(CC(O)CC1)CC3)CO
• InChI: InChI=1/C23H34O5/c1-21-7-5-18-19(3-2-15-11-16(25)4-8-22(15,18)13-24)23(21,27)9-6-17(21)14-10-20(26)28-12-14/h10,15-19,24-25,27H,2-9,11-13H2,1H3/t15-,16+,17-,18-,19-,21-,22-,23+/m1/s1

Potential Energy
Epot(MMFF94)=158.146 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 390.52 g/mol
• logS: -3.30799
• SlogP: 2.5767
• Reactive groups: 0

Topological Properties

• Globularity: 0.199441
• Sterimol/B1: 2.45245
• Sterimol/B2: 4.04821
• Sterimol/B3: 5.34112
• Sterimol/B4: 6.0343
• Sterimol/L: 15.3966

Surface and Volume Properties

• Accessible surface: 561.262
• Positive charged surface: 407.539
• Negative charged surface: 153.723
• Volume: 372.625
• Hydrophobic surface: 345.27
• Hydrophilic surface: 215.992

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• 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