ASINEX-ZINC00778953

MMsINC code: MMs00158754

• Type: Neutral
• Formula: C₂₃H₂₅NO₆
• SMILES: O(C)c1cc(ccc1OC)C1N(CC(O)C)C(=O)C(=O)C1C(=O)c1ccc(cc1)C
• InChI: InChI=1/C23H25NO6/c1-13-5-7-15(8-6-13)21(26)19-20(24(12-14(2)25)23(28)22(19)27)16-9-10-17(29-3)18(11-16)30-4/h5-11,14,19-20,25H,12H2,1-4H3/t14-,19+,20-/m0/s1

Potential Energy
Epot(MMFF94)=111.656 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 411.454 g/mol
• logS: -4.46029
• SlogP: 2.44002
• Reactive groups: 0

Topological Properties

• Globularity: 0.201414
• Sterimol/B1: 4.16522
• Sterimol/B2: 5.8141
• Sterimol/B3: 6.32422
• Sterimol/B4: 7.00651
• Sterimol/L: 15.6782

Surface and Volume Properties

• Accessible surface: 690.688
• Positive charged surface: 453.352
• Negative charged surface: 237.335
• Volume: 390.5
• Hydrophobic surface: 523.018
• Hydrophilic surface: 167.67

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 6
• 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