CHEMBRIDGE-ZINC01635169

MMsINC code: MMs00694806

• Type: Neutral
• Formula: C₃₁H₃₇NO₆
• SMILES: O=C1N(C(=O)C2C1C1CC3C2(C=C1C(C)C)CCC1C(CCCC13C)(C(O)=O)C)c1ccc(cc1)C(O)=O
• InChI: InChI=1/C31H37NO6/c1-16(2)20-15-31-13-10-21-29(3,11-5-12-30(21,4)28(37)38)22(31)14-19(20)23-24(31)26(34)32(25(23)33)18-8-6-17(7-9-18)27(35)36/h6-9,15-16,19,21-24H,5,10-14H2,1-4H3,(H,35,36)(H,37,38)/t19-,21-,22+,23+,24-,29-,30-,31-/m1/s1

Potential Energy
Epot(MMFF94)=165.658 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 519.638 g/mol
• logS: -7.4521
• SlogP: 5.4
• Reactive groups: 0

Topological Properties

• Globularity: 0.125613
• Sterimol/B1: 2.2328
• Sterimol/B2: 3.12232
• Sterimol/B3: 5.41021
• Sterimol/B4: 9.1608
• Sterimol/L: 18.2697

Surface and Volume Properties

• Accessible surface: 695.362
• Positive charged surface: 443.901
• Negative charged surface: 251.462
• Volume: 485.875
• Hydrophobic surface: 423.496
• Hydrophilic surface: 271.866

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

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