IBS-ZINC02130582

MMsINC code: MMs01792724

• Type: Ionized
• Formula: C₂₉H₃₇NO₁₀-2
• SMILES: OC1(CCC2C3C(CCC12C)C1(C(=CC(=O)CC1)CC3)C)C(=O)COC(=O)CCC(=O)NC(CC(=O)[O-])C(=O)[O-]
• InChI: InChI=1/C29H39NO10/c1-27-10-7-17(31)13-16(27)3-4-18-19(27)8-11-28(2)20(18)9-12-29(28,39)22(32)15-40-25(36)6-5-23(33)30-21(26(37)38)14-24(34)35/h13,18-21,39H,3-12,14-15H2,1-2H3,(H,30,33)(H,34,35)(H,37,38)/p-2/t18-,19+,20-,21-,27+,28-,29+/m0/s1

Potential Energy
Epot(MMFF94)=133.612 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 559.612 g/mol
• logS: -5.5345
• SlogP: -0.4834
• Reactive groups: 1

Topological Properties

• Globularity: 0.0507444
• Sterimol/B1: 2.28944
• Sterimol/B2: 3.04659
• Sterimol/B3: 6.02687
• Sterimol/B4: 8.53742
• Sterimol/L: 23.2058

Surface and Volume Properties

• Accessible surface: 838.552
• Positive charged surface: 495.814
• Negative charged surface: 342.738
• Volume: 512.875
• Hydrophobic surface: 466.434
• Hydrophilic surface: 372.118

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• Acid groups: 4
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

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