NCID-ZINC05393062

MMsINC code: MMs02458576

• Type: Neutral
• Formula: C₂₆H₂₇NO₆
• SMILES: Oc1c2c(C(=O)c3c(cccc3)C2=O)c(O)cc1N(CC1CCC=CC1)CCC(OCC)=O
• InChI: InChI=1/C26H27NO6/c1-2-33-21(29)12-13-27(15-16-8-4-3-5-9-16)19-14-20(28)22-23(26(19)32)25(31)18-11-7-6-10-17(18)24(22)30/h3-4,6-7,10-11,14,16,28,32H,2,5,8-9,12-13,15H2,1H3/t16-/m1/s1

Potential Energy
Epot(MMFF94)=159.925 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 449.503 g/mol
• logS: -4.71586
• SlogP: 3.9891
• Reactive groups: 1

Topological Properties

• Globularity: 0.111427
• Sterimol/B1: 2.59853
• Sterimol/B2: 3.63042
• Sterimol/B3: 5.99872
• Sterimol/B4: 10.1619
• Sterimol/L: 19.8728

Surface and Volume Properties

• Accessible surface: 725.453
• Positive charged surface: 481.529
• Negative charged surface: 243.924
• Volume: 421.75
• Hydrophobic surface: 499.345
• Hydrophilic surface: 226.108

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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