CHEMDIV-ZINC06751371

MMsINC code: MMs01014335

• Type: Neutral
• Formula: C₂₆H₃₅NO₄
• SMILES: O1c2c(c3c(oc(C(=O)NC4CCCC(C)C4C)c3C)cc2)C(O)CC12CCCCC2
• InChI: InChI=1/C26H35NO4/c1-15-8-7-9-18(16(15)2)27-25(29)24-17(3)22-20(30-24)10-11-21-23(22)19(28)14-26(31-21)12-5-4-6-13-26/h10-11,15-16,18-19,28H,4-9,12-14H2,1-3H3,(H,27,29)/t15-,16-,18-,19+/m0/s1

Potential Energy
Epot(MMFF94)=96.2315 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 425.569 g/mol
• logS: -7.12101
• SlogP: 5.91002
• Reactive groups: 0

Topological Properties

• Globularity: 0.0495677
• Sterimol/B1: 2.62925
• Sterimol/B2: 3.27154
• Sterimol/B3: 4.44152
• Sterimol/B4: 6.64744
• Sterimol/L: 20.2987

Surface and Volume Properties

• Accessible surface: 695.56
• Positive charged surface: 505.024
• Negative charged surface: 185.553
• Volume: 421
• Hydrophobic surface: 592.993
• Hydrophilic surface: 102.567

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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