NCID-ZINC04706321

MMsINC code: MMs02394948

• Type: Neutral
• Formula: C₂₁H₂₈O₃
• SMILES: OC1C2C(C3CC\C(=C/CO)\C3(C1)C)CCC1=CC(=O)C=CC12C
• InChI: InChI=1/C21H28O3/c1-20-9-7-15(23)11-14(20)3-5-16-17-6-4-13(8-10-22)21(17,2)12-18(24)19(16)20/h7-9,11,16-19,22,24H,3-6,10,12H2,1-2H3/b13-8+/t16-,17+,18+,19+,20-,21+/m1/s1

Potential Energy
Epot(MMFF94)=107.422 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 328.452 g/mol
• logS: -4.3576
• SlogP: 3.1838
• Reactive groups: 1

Topological Properties

• Globularity: 0.151109
• Sterimol/B1: 2.08261
• Sterimol/B2: 3.90304
• Sterimol/B3: 5.2885
• Sterimol/B4: 5.68
• Sterimol/L: 16.4746

Surface and Volume Properties

• Accessible surface: 539.301
• Positive charged surface: 371.994
• Negative charged surface: 167.308
• Volume: 328
• Hydrophobic surface: 347.865
• Hydrophilic surface: 191.436

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• 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