CHEMBLOCK-ZINC04581089

MMsINC code: MMs00559455

• Type: Neutral
• Formula: C₂₂H₂₉NO₄
• SMILES: O(CC)c1ccc(cc1)C(NC(=O)C12CC3CC(C1)CC(C2)C3)CC(O)=O
• InChI: InChI=1/C22H29NO4/c1-2-27-18-5-3-17(4-6-18)19(10-20(24)25)23-21(26)22-11-14-7-15(12-22)9-16(8-14)13-22/h3-6,14-16,19H,2,7-13H2,1H3,(H,23,26)(H,24,25)/t14-,15+,16-,19-,22-/m1/s1

Potential Energy
Epot(MMFF94)=61.698 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 371.477 g/mol
• logS: -5.18423
• SlogP: 4.0292
• Reactive groups: 0

Topological Properties

• Globularity: 0.0818547
• Sterimol/B1: 2.31712
• Sterimol/B2: 3.92865
• Sterimol/B3: 3.92925
• Sterimol/B4: 9.46699
• Sterimol/L: 17.1024

Surface and Volume Properties

• Accessible surface: 640.559
• Positive charged surface: 456.254
• Negative charged surface: 184.305
• Volume: 362.625
• Hydrophobic surface: 503.259
• Hydrophilic surface: 137.3

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