NCID-ZINC01617728

MMsINC code: MMs02266765

• Type: Neutral
• Formula: C₃₀H₄₆O₇
• SMILES: O1C(C)(C)C2(OC3(OCC(CC3)CCC3CCC(=C)C(C\C=C\4/C(O)COC/4=O)C3(C)C)C1(CC2)C)O
• InChI: InChI=1/C30H46O7/c1-19-7-9-21(26(2,3)23(19)12-11-22-24(31)18-34-25(22)32)10-8-20-13-14-30(35-17-20)28(6)15-16-29(33,37-30)27(4,5)36-28/h11,20-21,23-24,31,33H,1,7-10,12-18H2,2-6H3/b22-11+/t20-,21-,23+,24+,28-,29-,30+/m0/s1

Potential Energy
Epot(MMFF94)=183.202 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 518.691 g/mol
• logS: -7.70571
• SlogP: 4.7988
• Reactive groups: 0

Topological Properties

• Globularity: 0.0837893
• Sterimol/B1: 2.24818
• Sterimol/B2: 4.80763
• Sterimol/B3: 5.60742
• Sterimol/B4: 6.79801
• Sterimol/L: 20.9118

Surface and Volume Properties

• Accessible surface: 782.125
• Positive charged surface: 549.288
• Negative charged surface: 232.837
• Volume: 514
• Hydrophobic surface: 515.168
• Hydrophilic surface: 266.957

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

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