NCID-ZINC05086347

MMsINC code: MMs02439357

• Type: Neutral
• Formula: C₂₇H₃₅NO₈
• SMILES: O1C2CC(OC(=O)C)\C=C\C(=C/CC(O)\C=C\C(=C\C(NC(=O)C(=O)C)C(C)(C(=O)C2C)C1=O)\C)\C
• InChI: InChI=1/C27H35NO8/c1-15-7-10-20(31)11-8-16(2)13-23(28-25(33)18(4)29)27(6)24(32)17(3)22(36-26(27)34)14-21(12-9-15)35-19(5)30/h7-9,11-13,17,20-23,31H,10,14H2,1-6H3,(H,28,33)/b11-8+,12-9+,15-7+,16-13-/t17-,20+,21-,22+,23+,27+/m1/s1

Potential Energy
Epot(MMFF94)=159.7 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 501.576 g/mol
• logS: -4.16172
• SlogP: 2.2885
• Reactive groups: 0

Topological Properties

• Globularity: 0.176847
• Sterimol/B1: 3.14506
• Sterimol/B2: 4.0135
• Sterimol/B3: 6.08603
• Sterimol/B4: 9.15258
• Sterimol/L: 16.8986

Surface and Volume Properties

• Accessible surface: 711.859
• Positive charged surface: 436.735
• Negative charged surface: 275.125
• Volume: 473.875
• Hydrophobic surface: 489.098
• Hydrophilic surface: 222.761

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 6
• 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: 1
• Oprea's lead like rule: 0