NCID-ZINC04887185

MMsINC code: MMs02412555

• Type: Neutral
• Formula: C₃₀H₄₅ClO₆
• SMILES: ClCC1C=2C3CC(CCC3(CCC=2C2(C(C1)C1(C(CC2)C(C(O)=O)(C)C(O)C(O)C1)C)C)C(O)=O)(C)C
• InChI: InChI=1/C30H45ClO6/c1-26(2)10-11-30(25(36)37)9-6-17-22(18(30)13-26)16(15-31)12-21-27(17,3)8-7-20-28(21,4)14-19(32)23(33)29(20,5)24(34)35/h16,18-21,23,32-33H,6-15H2,1-5H3,(H,34,35)(H,36,37)/t16-,18+,19-,20+,21+,23-,27+,28-,29-,30+/m0/s1

Potential Energy
Epot(MMFF94)=212.42 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 537.137 g/mol
• logS: -6.56567
• SlogP: 5.488
• Reactive groups: 1

Topological Properties

• Globularity: 0.0995294
• Sterimol/B1: 3.7961
• Sterimol/B2: 4.00466
• Sterimol/B3: 4.3919
• Sterimol/B4: 7.01487
• Sterimol/L: 17.2803

Surface and Volume Properties

• Accessible surface: 692.524
• Positive charged surface: 461.139
• Negative charged surface: 231.384
• Volume: 500.5
• Hydrophobic surface: 375.352
• Hydrophilic surface: 317.172

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 10

Drug- and Lead-like Properties

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