NCID-ZINC05706707

MMsINC code: MMs02487437

• Type: Neutral
• Formula: C₂₈H₃₇N₃O₇
• SMILES: O(Cc1ccccc1)C(=O)N(C(CCCCN)C(=O)NC(C(CC)C)C(O)=O)C(OCc1ccccc1)=O
• InChI: InChI=1/C28H37N3O7/c1-3-20(2)24(26(33)34)30-25(32)23(16-10-11-17-29)31(27(35)37-18-21-12-6-4-7-13-21)28(36)38-19-22-14-8-5-9-15-22/h4-9,12-15,20,23-24H,3,10-11,16-19,29H2,1-2H3,(H,30,32)(H,33,34)/t20-,23-,24+/m1/s1

Potential Energy
Epot(MMFF94)=69.4599 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 527.618 g/mol
• logS: -5.44492
• SlogP: 4.6079
• Reactive groups: 0

Topological Properties

• Globularity: 0.291376
• Sterimol/B1: 4.22511
• Sterimol/B2: 6.77304
• Sterimol/B3: 7.03466
• Sterimol/B4: 8.09908
• Sterimol/L: 18.9106

Surface and Volume Properties

• Accessible surface: 858.37
• Positive charged surface: 561.267
• Negative charged surface: 297.103
• Volume: 515.25
• Hydrophobic surface: 600.175
• Hydrophilic surface: 258.195

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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: 1
• Oprea's lead like rule: 0