NCID-ZINC04655285

MMsINC code: MMs02392540

• Type: Neutral
• Formula: C₂₅H₃₂O₄
• SMILES: O(C(=O)C)C1(C(=O)C)C2(C(CC1=C)C1C(CC2)C2(C(=CC(=O)CC2)C(=C1)C)C)C
• InChI: InChI=1/C25H32O4/c1-14-11-19-20(23(5)9-7-18(28)13-21(14)23)8-10-24(6)22(19)12-15(2)25(24,16(3)26)29-17(4)27/h11,13,19-20,22H,2,7-10,12H2,1,3-6H3/t19-,20-,22+,23+,24+,25-/m0/s1

Potential Energy
Epot(MMFF94)=146.111 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 396.527 g/mol
• logS: -5.21083
• SlogP: 4.7414
• Reactive groups: 1

Topological Properties

• Globularity: 0.18334
• Sterimol/B1: 2.54421
• Sterimol/B2: 3.95767
• Sterimol/B3: 5.28497
• Sterimol/B4: 7.53036
• Sterimol/L: 15.3479

Surface and Volume Properties

• Accessible surface: 593.935
• Positive charged surface: 368.094
• Negative charged surface: 225.842
• Volume: 393.625
• Hydrophobic surface: 461.406
• Hydrophilic surface: 132.529

Pharmacophoric Properties

• Hydrogen bond donors: 0
• 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