NCID-ZINC04962071

MMsINC code: MMs02418731

• Type: Neutral
• Formula: C₂₅H₂₆O₄
• SMILES: O(C(=O)c1ccccc1)c1cc2CCC3C4CC(=O)C(O)C4(CCC3c2cc1)C
• InChI: InChI=1/C25H26O4/c1-25-12-11-19-18-10-8-17(29-24(28)15-5-3-2-4-6-15)13-16(18)7-9-20(19)21(25)14-22(26)23(25)27/h2-6,8,10,13,19-21,23,27H,7,9,11-12,14H2,1H3/t19-,20-,21-,23-,25-/m0/s1

Potential Energy
Epot(MMFF94)=151.338 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 390.479 g/mol
• logS: -6.50413
• SlogP: 4.30177
• Reactive groups: 0

Topological Properties

• Globularity: 0.0504396
• Sterimol/B1: 2.03604
• Sterimol/B2: 3.98128
• Sterimol/B3: 4.56726
• Sterimol/B4: 5.21681
• Sterimol/L: 20.3345

Surface and Volume Properties

• Accessible surface: 638.378
• Positive charged surface: 393.552
• Negative charged surface: 244.826
• Volume: 376.125
• Hydrophobic surface: 507.359
• Hydrophilic surface: 131.019

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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