NCID-ZINC04972955

MMsINC code: MMs02421761

• Type: Neutral
• Formula: C₂₃H₂₅NO₇
• SMILES: O=C1C(C(OCC)=O)C(C(C(O)=O)C(=O)C1C(=O)Nc1ccccc1)C1CCC=CC1
• InChI: InChI=1/C23H25NO7/c1-2-31-23(30)17-15(13-9-5-3-6-10-13)16(22(28)29)19(25)18(20(17)26)21(27)24-14-11-7-4-8-12-14/h3-5,7-8,11-13,15-18H,2,6,9-10H2,1H3,(H,24,27)(H,28,29)/t13-,15-,16-,17+,18-/m0/s1

Potential Energy
Epot(MMFF94)=98.8067 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 427.453 g/mol
• logS: -4.4259
• SlogP: 2.2457
• Reactive groups: 0

Topological Properties

• Globularity: 0.0755715
• Sterimol/B1: 2.31357
• Sterimol/B2: 3.4194
• Sterimol/B3: 4.04025
• Sterimol/B4: 11.7305
• Sterimol/L: 18.1139

Surface and Volume Properties

• Accessible surface: 678.911
• Positive charged surface: 423.215
• Negative charged surface: 255.696
• Volume: 386.25
• Hydrophobic surface: 459.967
• Hydrophilic surface: 218.944

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• 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