NCID-ZINC05811267

MMsINC code: MMs02500702

• Type: Neutral
• Formula: C₂₇H₂₆Cl₂O₆
• SMILES: Clc1cc(cc(C(O)=O)c1O)C(=CCC12CC3CC(C1)CC(C2)C3)c1cc(C(O)=O)c(O)c(Cl)c1
• InChI: InChI=1/C27H26Cl2O6/c28-21-8-16(6-19(23(21)30)25(32)33)18(17-7-20(26(34)35)24(31)22(29)9-17)1-2-27-10-13-3-14(11-27)5-15(4-13)12-27/h1,6-9,13-15,30-31H,2-5,10-12H2,(H,32,33)(H,34,35)/t13-,14+,15-,27+

Potential Energy
Epot(MMFF94)=131.779 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 517.405 g/mol
• logS: -10.119
• SlogP: 6.65649
• Reactive groups: 0

Topological Properties

• Globularity: 0.208515
• Sterimol/B1: 4.64606
• Sterimol/B2: 4.65102
• Sterimol/B3: 5.85642
• Sterimol/B4: 8.66822
• Sterimol/L: 14.5271

Surface and Volume Properties

• Accessible surface: 729.845
• Positive charged surface: 428.311
• Negative charged surface: 301.534
• Volume: 448.75
• Hydrophobic surface: 470.214
• Hydrophilic surface: 259.631

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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