NCID-ZINC01635299

MMsINC code: MMs02279072

• Type: Neutral
• Formula: C₂₇H₃₂N₂O₅
• SMILES: O=C1N(C2C(N1C(=O)C(C(O)c1ccccc1)C)CCCC2)C(=O)C(C(O)c1ccccc1)C
• InChI: InChI=1/C27H32N2O5/c1-17(23(30)19-11-5-3-6-12-19)25(32)28-21-15-9-10-16-22(21)29(27(28)34)26(33)18(2)24(31)20-13-7-4-8-14-20/h3-8,11-14,17-18,21-24,30-31H,9-10,15-16H2,1-2H3/t17-,18+,21-,22+,23-,24+

Potential Energy
Epot(MMFF94)=123.202 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 464.562 g/mol
• logS: -4.56983
• SlogP: 4.0188
• Reactive groups: 0

Topological Properties

• Globularity: 0.076326
• Sterimol/B1: 2.14133
• Sterimol/B2: 4.45876
• Sterimol/B3: 5.99021
• Sterimol/B4: 6.9437
• Sterimol/L: 20.1979

Surface and Volume Properties

• Accessible surface: 726.77
• Positive charged surface: 433.952
• Negative charged surface: 292.818
• Volume: 445.625
• Hydrophobic surface: 576.704
• Hydrophilic surface: 150.066

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1