PUBCHEM-ZINC03938677

MMsINC code: MMs03084886

• Type: Neutral
• Formula: C₂₇H₃₀Cl₂O₆
• SMILES: ClC12C(C3CC(C)C(OC(=O)c4occc4)(C(=O)CCl)C3(CC1O)C)CCC1=CC(=O)C=CC12C
• InChI: InChI=1/C27H30Cl2O6/c1-15-11-19-18-7-6-16-12-17(30)8-9-24(16,2)26(18,29)21(31)13-25(19,3)27(15,22(32)14-28)35-23(33)20-5-4-10-34-20/h4-5,8-10,12,15,18-19,21,31H,6-7,11,13-14H2,1-3H3/t15-,18+,19+,21+,24+,25+,26+,27+/m1/s1

Potential Energy
Epot(MMFF94)=246.55 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 521.437 g/mol
• logS: -6.71872
• SlogP: 5.2891
• Reactive groups: 1

Topological Properties

• Globularity: 0.216543
• Sterimol/B1: 2.17414
• Sterimol/B2: 2.78447
• Sterimol/B3: 7.06613
• Sterimol/B4: 8.68552
• Sterimol/L: 15.1489

Surface and Volume Properties

• Accessible surface: 678.994
• Positive charged surface: 346.772
• Negative charged surface: 332.223
• Volume: 454.5
• Hydrophobic surface: 437.309
• Hydrophilic surface: 241.685

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

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