CHEMBRIDGE-ZINC01635169

MMsINC code: MMs00694807

• Type: Ionized
• Formula: C₃₁H₃₅NO₆-2
• 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)/p-2/t19-,21-,22+,23+,24-,29-,30-,31-/m1/s1

Potential Energy
Epot(MMFF94)=137.849 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 517.622 g/mol
• logS: -7.973
• SlogP: 2.7306
• Reactive groups: 0

Topological Properties

• Globularity: 0.118456
• Sterimol/B1: 2.292
• Sterimol/B2: 3.24112
• Sterimol/B3: 5.11102
• Sterimol/B4: 9.50821
• Sterimol/L: 18.8548

Surface and Volume Properties

• Accessible surface: 702.53
• Positive charged surface: 411.217
• Negative charged surface: 291.314
• Volume: 491.75
• Hydrophobic surface: 449.456
• Hydrophilic surface: 253.074

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 2
• Acid groups: 4
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

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