PUBCHEM-ZINC03922425

MMsINC code: MMs03084634

• Type: Neutral
• Formula: C₂₃H₃₀O₇
• SMILES: OC1(C(=O)CO)C2(CC(O)C3C(C2CC1C(OC)=O)CCC1=CC(=O)C=CC13C)C
• InChI: InChI=1/C23H30O7/c1-21-7-6-13(25)8-12(21)4-5-14-15-9-16(20(28)30-3)23(29,18(27)11-24)22(15,2)10-17(26)19(14)21/h6-8,14-17,19,24,26,29H,4-5,9-11H2,1-3H3/t14-,15-,16-,17-,19+,21-,22-,23-/m0/s1

Potential Energy
Epot(MMFF94)=184.122 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 418.486 g/mol
• logS: -3.31978
• SlogP: 0.9567
• Reactive groups: 1

Topological Properties

• Globularity: 0.137177
• Sterimol/B1: 2.36258
• Sterimol/B2: 4.45807
• Sterimol/B3: 5.27122
• Sterimol/B4: 6.85962
• Sterimol/L: 16.48

Surface and Volume Properties

• Accessible surface: 603.9
• Positive charged surface: 409.924
• Negative charged surface: 193.976
• Volume: 384.75
• Hydrophobic surface: 383.645
• Hydrophilic surface: 220.255

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

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