NCID-ZINC05202880

MMsINC code: MMs02448455

• Type: Neutral
• Formula: C₂₈H₃₇N₃O₇
• SMILES: O(C)c1c(OC)c2C=3C(=CC(=O)C(NCCCCC(N)C(OC)=O)=CC=3)C(NC(=O)C)CCc2cc1OC
• InChI: InChI=1/C28H37N3O7/c1-16(32)31-21-11-9-17-14-24(35-2)26(36-3)27(37-4)25(17)18-10-12-22(23(33)15-19(18)21)30-13-7-6-8-20(29)28(34)38-5/h10,12,14-15,20-21H,6-9,11,13,29H2,1-5H3,(H,30,33)(H,31,32)/t20-,21+/m0/s1

Potential Energy
Epot(MMFF94)=205.565 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 527.618 g/mol
• logS: -4.62931
• SlogP: 2.19987
• Reactive groups: 1

Topological Properties

• Globularity: 0.0749549
• Sterimol/B1: 2.09531
• Sterimol/B2: 2.90318
• Sterimol/B3: 6.53154
• Sterimol/B4: 10.7626
• Sterimol/L: 23.3654

Surface and Volume Properties

• Accessible surface: 862.729
• Positive charged surface: 671.399
• Negative charged surface: 191.33
• Volume: 503
• Hydrophobic surface: 656.231
• Hydrophilic surface: 206.498

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 7
• 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: 1
• Oprea's lead like rule: 0