NCID-ZINC04974877

MMsINC code: MMs02422925

• Type: Neutral
• Formula: C₃₃H₅₄O₄
• SMILES: O(C(=O)CCC(O)=O)C1CC2=CCC3C4CCC(C(CCC(C(C)C)CC)C)C4(CCC3C2(CC1)C)C
• InChI: InChI=1/C33H54O4/c1-7-23(21(2)3)9-8-22(4)27-12-13-28-26-11-10-24-20-25(37-31(36)15-14-30(34)35)16-18-32(24,5)29(26)17-19-33(27,28)6/h10,21-23,25-29H,7-9,11-20H2,1-6H3,(H,34,35)/t22-,23-,25-,26+,27-,28-,29+,32-,33+/m0/s1

Potential Energy
Epot(MMFF94)=215.883 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 514.791 g/mol
• logS: -11.7378
• SlogP: 8.4405
• Reactive groups: 1

Topological Properties

• Globularity: 0.100487
• Sterimol/B1: 3.08822
• Sterimol/B2: 5.47075
• Sterimol/B3: 6.05996
• Sterimol/B4: 7.1376
• Sterimol/L: 21.0425

Surface and Volume Properties

• Accessible surface: 820.924
• Positive charged surface: 581.738
• Negative charged surface: 239.185
• Volume: 544.5
• Hydrophobic surface: 582.462
• Hydrophilic surface: 238.462

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 9

Drug- and Lead-like Properties

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