ASINEX-ZINC04494544

MMsINC code: MMs00343081

• Type: Neutral
• Formula: C₂₅H₂₇NO₅
• SMILES: O=C1C(C(=O)c2ccc(cc2)C)C(N(CCCCCC(O)=O)C1=O)c1ccc(cc1)C
• InChI: InChI=1/C25H27NO5/c1-16-7-11-18(12-8-16)22-21(23(29)19-13-9-17(2)10-14-19)24(30)25(31)26(22)15-5-3-4-6-20(27)28/h7-14,21-22H,3-6,15H2,1-2H3,(H,27,28)/t21-,22+/m1/s1

Potential Energy
Epot(MMFF94)=68.234 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 421.493 g/mol
• logS: -5.19185
• SlogP: 3.99544
• Reactive groups: 0

Topological Properties

• Globularity: 0.0842612
• Sterimol/B1: 1.98737
• Sterimol/B2: 3.27754
• Sterimol/B3: 5.87145
• Sterimol/B4: 11.1662
• Sterimol/L: 20.2633

Surface and Volume Properties

• Accessible surface: 738.769
• Positive charged surface: 431.747
• Negative charged surface: 307.022
• Volume: 411.75
• Hydrophobic surface: 544.825
• Hydrophilic surface: 193.944

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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