ASINEX-ZINC04832921

MMsINC code: MMs00375868

• 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)=127.008 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: 0.210921
• Sterimol/B1: 3.14298
• Sterimol/B2: 4.49991
• Sterimol/B3: 5.2349
• Sterimol/B4: 5.36404
• Sterimol/L: 12.9026

Surface and Volume Properties

• Accessible surface: 530.231
• Positive charged surface: 339.717
• Negative charged surface: 190.514
• Volume: 337.625
• Hydrophobic surface: 334.184
• Hydrophilic surface: 196.047

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