IBS-ZINC04084188

MMsINC code: MMs01879066

• Type: Neutral
• Formula: C₂₁H₂₆O₅
• SMILES: O1C23C(C4CCC(O)(C(=O)CO)C4(CC12)C)CCC1=CC(=O)C=CC13C
• InChI: InChI=1/C21H26O5/c1-18-7-5-13(23)9-12(18)3-4-15-14-6-8-20(25,16(24)11-22)19(14,2)10-17-21(15,18)26-17/h5,7,9,14-15,17,22,25H,3-4,6,8,10-11H2,1-2H3/t14-,15-,17-,18-,19-,20-,21+/m0/s1

Potential Energy
Epot(MMFF94)=182.276 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 358.434 g/mol
• logS: -3.14769
• SlogP: 1.7181
• Reactive groups: 1

Topological Properties

• Globularity: 0.129793
• Sterimol/B1: 2.55129
• Sterimol/B2: 3.82106
• Sterimol/B3: 5.04544
• Sterimol/B4: 5.1196
• Sterimol/L: 15.6081

Surface and Volume Properties

• Accessible surface: 538.049
• Positive charged surface: 344.215
• Negative charged surface: 193.834
• Volume: 334.375
• Hydrophobic surface: 347.06
• Hydrophilic surface: 190.989

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

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