MICROSOURCE-ZINC03978091

MMsINC code: MMs02188717

• Type: Neutral
• Formula: C₂₈H₃₂O₇
• SMILES: O1C23C1CC(C2(CC(OC(=O)C)C1C3(C)C(=O)C(=O)C2C(C)(C)C(=O)C=CC12C)C)c1ccoc1
• InChI: InChI=1/C28H32O7/c1-14(29)34-17-12-26(5)16(15-8-10-33-13-15)11-19-28(26,35-19)27(6)21(17)25(4)9-7-18(30)24(2,3)22(25)20(31)23(27)32/h7-10,13,16-17,19,21-22H,11-12H2,1-6H3/t16-,17+,19+,21+,22-,25+,26-,27-,28+/m0/s1

Potential Energy
Epot(MMFF94)=218.667 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 480.557 g/mol
• logS: -4.72522
• SlogP: 3.8081
• Reactive groups: 1

Topological Properties

• Globularity: 0.196072
• Sterimol/B1: 2.24195
• Sterimol/B2: 4.28593
• Sterimol/B3: 4.6558
• Sterimol/B4: 10.1249
• Sterimol/L: 16.0367

Surface and Volume Properties

• Accessible surface: 648.301
• Positive charged surface: 340.564
• Negative charged surface: 307.737
• Volume: 443.375
• Hydrophobic surface: 445.114
• Hydrophilic surface: 203.187

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 9

Drug- and Lead-like Properties

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