NCID-ZINC05080921

MMsINC code: MMs02437415

• Type: Neutral
• Formula: C₃₁H₄₆O₄
• SMILES: O=C1CC2(C(C3=CCC4C(CCC5C(C)(C)C(=O)CCC45C)(C)C3(CC2)C)CC1(C)C)C(OC)=O
• InChI: InChI=1/C31H46O4/c1-26(2)17-20-19-9-10-22-28(5)13-12-23(32)27(3,4)21(28)11-14-30(22,7)29(19,6)15-16-31(20,18-24(26)33)25(34)35-8/h9,20-22H,10-18H2,1-8H3/t20-,21-,22-,28+,29+,30-,31-/m0/s1

Potential Energy
Epot(MMFF94)=296.623 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 482.705 g/mol
• logS: -6.8509
• SlogP: 6.7092
• Reactive groups: 0

Topological Properties

• Globularity: 0.188412
• Sterimol/B1: 2.15612
• Sterimol/B2: 3.85669
• Sterimol/B3: 5.10996
• Sterimol/B4: 8.48152
• Sterimol/L: 15.738

Surface and Volume Properties

• Accessible surface: 667.235
• Positive charged surface: 459.823
• Negative charged surface: 207.412
• Volume: 484.5
• Hydrophobic surface: 498.616
• Hydrophilic surface: 168.619

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 3
• 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