NCID-ZINC04416464

MMsINC code: MMs02386262

• Type: Neutral
• Formula: C₂₁H₂₈O₄
• SMILES: OC1C2=CC(=O)CCC2(C2C(C3CCC(C(=O)C)C3(CC2=O)C)C1)C
• InChI: InChI=1/C21H28O4/c1-11(22)14-4-5-15-13-9-17(24)16-8-12(23)6-7-20(16,2)19(13)18(25)10-21(14,15)3/h8,13-15,17,19,24H,4-7,9-10H2,1-3H3/t13-,14+,15-,17+,19+,20-,21+/m0/s1

Potential Energy
Epot(MMFF94)=129.548 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 344.451 g/mol
• logS: -3.22687
• SlogP: 2.8733
• Reactive groups: 1

Topological Properties

• Globularity: 0.142895
• Sterimol/B1: 2.62988
• Sterimol/B2: 3.66851
• Sterimol/B3: 3.72685
• Sterimol/B4: 6.21285
• Sterimol/L: 15.2774

Surface and Volume Properties

• Accessible surface: 522.164
• Positive charged surface: 339.716
• Negative charged surface: 182.448
• Volume: 329.875
• Hydrophobic surface: 367.963
• Hydrophilic surface: 154.201

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

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