FDA-ZINC03831093

MMsINC code: MMs01726982

• Type: Neutral
• Formula: C₂₇H₃₆O₇
• SMILES: O(C(=O)CC)C1(CCC2C3C(C4(C(=CC(=O)C=C4)C(C3)C)C)C(O)CC12C)C(=O)COC(=O)C
• InChI: InChI=1/C27H36O7/c1-6-23(32)34-27(22(31)14-33-16(3)28)10-8-19-18-11-15(2)20-12-17(29)7-9-25(20,4)24(18)21(30)13-26(19,27)5/h7,9,12,15,18-19,21,24,30H,6,8,10-11,13-14H2,1-5H3/t15-,18+,19+,21-,24-,25+,26-,27+/m0/s1

Potential Energy
Epot(MMFF94)=245.417 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 472.578 g/mol
• logS: -5.31003
• SlogP: 3.3353
• Reactive groups: 1

Topological Properties

• Globularity: 0.214591
• Sterimol/B1: 3.2663
• Sterimol/B2: 5.4209
• Sterimol/B3: 6.13217
• Sterimol/B4: 7.26284
• Sterimol/L: 17.3547

Surface and Volume Properties

• Accessible surface: 665.346
• Positive charged surface: 425.398
• Negative charged surface: 239.949
• Volume: 441.875
• Hydrophobic surface: 472.262
• Hydrophilic surface: 193.084

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 5
• 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