IBS-ZINC04062534

MMsINC code: MMs01877935

• Type: Neutral
• Formula: C₂₅H₃₁NO₅
• SMILES: O(C)c1ccc(OC)cc1C1N(CCC2(O)C1CCCC2)C(=O)c1ccccc1OC
• InChI: InChI=1/C25H31NO5/c1-29-17-11-12-22(31-3)19(16-17)23-20-9-6-7-13-25(20,28)14-15-26(23)24(27)18-8-4-5-10-21(18)30-2/h4-5,8,10-12,16,20,23,28H,6-7,9,13-15H2,1-3H3/t20-,23-,25-/m0/s1

Potential Energy
Epot(MMFF94)=158.99 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 425.525 g/mol
• logS: -4.83783
• SlogP: 4.3164
• Reactive groups: 0

Topological Properties

• Globularity: 0.180135
• Sterimol/B1: 2.46385
• Sterimol/B2: 4.01834
• Sterimol/B3: 4.49041
• Sterimol/B4: 11.1256
• Sterimol/L: 14.4212

Surface and Volume Properties

• Accessible surface: 666.981
• Positive charged surface: 510.862
• Negative charged surface: 156.119
• Volume: 413
• Hydrophobic surface: 609.525
• Hydrophilic surface: 57.456

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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