NCID-ZINC04655284

MMsINC code: MMs02392539

• 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+/m1/s1

Potential Energy
Epot(MMFF94)=160.577 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: 0.154936
• Sterimol/B1: 2.35235
• Sterimol/B2: 3.34874
• Sterimol/B3: 5.12553
• Sterimol/B4: 7.46263
• Sterimol/L: 15.1785

Surface and Volume Properties

• Accessible surface: 604.967
• Positive charged surface: 371.758
• Negative charged surface: 233.209
• Volume: 393.875
• Hydrophobic surface: 460.966
• Hydrophilic surface: 144.001

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