IBS-ZINC02098436

MMsINC code: MMs01784305

• Type: Neutral
• Formula: C₂₈H₂₆ClNO₆
• SMILES: Clc1ccc(cc1)CC(NC(=O)CC=1C(Oc2c(cc3c(oc4CCCCc34)c2C)C=1C)=O)C(O)=O
• InChI: InChI=1/C28H26ClNO6/c1-14-19-12-21-18-5-3-4-6-23(18)35-26(21)15(2)25(19)36-28(34)20(14)13-24(31)30-22(27(32)33)11-16-7-9-17(29)10-8-16/h7-10,12,22H,3-6,11,13H2,1-2H3,(H,30,31)(H,32,33)/t22-/m0/s1

Potential Energy
Epot(MMFF94)=112.692 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 507.97 g/mol
• logS: -8.41959
• SlogP: 5.16803
• Reactive groups: 0

Topological Properties

• Globularity: 0.0482255
• Sterimol/B1: 2.26654
• Sterimol/B2: 4.082
• Sterimol/B3: 5.40779
• Sterimol/B4: 7.86312
• Sterimol/L: 20.7247

Surface and Volume Properties

• Accessible surface: 788.03
• Positive charged surface: 468.898
• Negative charged surface: 313.594
• Volume: 456.5
• Hydrophobic surface: 629.759
• Hydrophilic surface: 158.271

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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