NCID-ZINC03875462

MMsINC code: MMs02381770

• Type: Neutral
• Formula: C₂₁H₂₈O₄
• SMILES: O=C1C2C(C3CCC(C(=O)CO)C3(C1)C)CCC1=CC(=O)CCC12C
• InChI: InChI=1/C21H28O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,14-16,19,22H,3-8,10-11H2,1-2H3/t14-,15+,16+,19+,20-,21+/m0/s1

Potential Energy
Epot(MMFF94)=130.054 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 344.451 g/mol
• logS: -3.72833
• SlogP: 2.8749
• Reactive groups: 1

Topological Properties

• Globularity: 0.131443
• Sterimol/B1: 2.11987
• Sterimol/B2: 3.43988
• Sterimol/B3: 5.43793
• Sterimol/B4: 6.06705
• Sterimol/L: 15.8588

Surface and Volume Properties

• Accessible surface: 533.134
• Positive charged surface: 358.714
• Negative charged surface: 174.42
• Volume: 332.5
• Hydrophobic surface: 365.358
• Hydrophilic surface: 167.776

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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