IBS-ZINC04073337

MMsINC code: MMs01878359

• Type: Neutral
• Formula: C₂₀H₂₈O₄
• SMILES: O1CC=C(\C=C\C2C3(C(CCC2=C)C(CO)(C)C(O)CC3)C)C1=O
• InChI: InChI=1/C20H28O4/c1-13-4-7-16-19(2,10-8-17(22)20(16,3)12-21)15(13)6-5-14-9-11-24-18(14)23/h5-6,9,15-17,21-22H,1,4,7-8,10-12H2,2-3H3/b6-5+/t15-,16+,17+,19-,20-/m0/s1

Potential Energy
Epot(MMFF94)=123.378 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 332.44 g/mol
• logS: -4.63759
• SlogP: 2.7678
• Reactive groups: 0

Topological Properties

• Globularity: 0.145933
• Sterimol/B1: 2.75808
• Sterimol/B2: 3.09536
• Sterimol/B3: 5.1178
• Sterimol/B4: 6.81399
• Sterimol/L: 15.421

Surface and Volume Properties

• Accessible surface: 547.231
• Positive charged surface: 388.229
• Negative charged surface: 159.003
• Volume: 332.125
• Hydrophobic surface: 315.717
• Hydrophilic surface: 231.514

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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