IBS-ZINC02157048

MMsINC code: MMs01796957

• Type: Neutral
• Formula: C₂₄H₂₇NO₆
• SMILES: O1c2c(cc3c(oc(C)c3C)c2)C(C)=C(CC(=O)NCC2CCC(CC2)C(O)=O)C1=O
• InChI: InChI=1/C24H27NO6/c1-12-14(3)30-20-10-21-18(8-17(12)20)13(2)19(24(29)31-21)9-22(26)25-11-15-4-6-16(7-5-15)23(27)28/h8,10,15-16H,4-7,9,11H2,1-3H3,(H,25,26)(H,27,28)/t15-,16-

Potential Energy
Epot(MMFF94)=74.3036 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 425.481 g/mol
• logS: -5.86924
• SlogP: 4.13944
• Reactive groups: 0

Topological Properties

• Globularity: 0.0316784
• Sterimol/B1: 2.18541
• Sterimol/B2: 3.33062
• Sterimol/B3: 4.12428
• Sterimol/B4: 7.25296
• Sterimol/L: 23.3155

Surface and Volume Properties

• Accessible surface: 714.017
• Positive charged surface: 459.349
• Negative charged surface: 248.862
• Volume: 398.875
• Hydrophobic surface: 528.019
• Hydrophilic surface: 185.998

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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