SIAL-ZINC04544447

MMsINC code: MMs03921817

• Type: Neutral
• Formula: C₂₉H₃₀N₂O₆
• SMILES: O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC(CCCCNC(OCc1ccccc1)=O)C(O)=O
• InChI: InChI=1/C29H30N2O6/c32-27(33)26(16-8-9-17-30-28(34)36-18-20-10-2-1-3-11-20)31-29(35)37-19-25-23-14-6-4-12-21(23)22-13-5-7-15-24(22)25/h1-7,10-15,25-26H,8-9,16-19H2,(H,30,34)(H,31,35)(H,32,33)/t26-/m0/s1

Potential Energy
Epot(MMFF94)=69.3971 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 502.567 g/mol
• logS: -6.71108
• SlogP: 5.3414
• Reactive groups: 0

Topological Properties

• Globularity: 0.0218732
• Sterimol/B1: 3.23445
• Sterimol/B2: 4.06618
• Sterimol/B3: 5.314
• Sterimol/B4: 9.58854
• Sterimol/L: 25.342

Surface and Volume Properties

• Accessible surface: 884.731
• Positive charged surface: 535.498
• Negative charged surface: 339.598
• Volume: 483.375
• Hydrophobic surface: 682.204
• Hydrophilic surface: 202.527

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0