PUBCHEM-ZINC04099066

MMsINC code: MMs03091402

• Type: Neutral
• Formula: C₂₃H₃₅N₃O₅
• SMILES: O(C(=O)C(NC(=O)C(NC(=O)C(NC=O)CCCC)CC(C)C)Cc1ccccc1)C
• InChI: InChI=1/C23H35N3O5/c1-5-6-12-18(24-15-27)21(28)25-19(13-16(2)3)22(29)26-20(23(30)31-4)14-17-10-8-7-9-11-17/h7-11,15-16,18-20H,5-6,12-14H2,1-4H3,(H,24,27)(H,25,28)(H,26,29)/t18-,19-,20+/m1/s1

Potential Energy
Epot(MMFF94)=120.117 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 433.549 g/mol
• logS: -5.36091
• SlogP: 1.72257
• Reactive groups: 0

Topological Properties

• Globularity: 0.0978877
• Sterimol/B1: 2.50082
• Sterimol/B2: 6.33887
• Sterimol/B3: 6.42097
• Sterimol/B4: 7.21768
• Sterimol/L: 17.5139

Surface and Volume Properties

• Accessible surface: 732.038
• Positive charged surface: 528.92
• Negative charged surface: 203.118
• Volume: 435.5
• Hydrophobic surface: 539.255
• Hydrophilic surface: 192.783

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• 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