FDA-ZINC03831036

MMsINC code: MMs01726928

• Type: Neutral
• Formula: C₂₂H₂₈O₅
• SMILES: OC1(C(=O)CO)C2(CC(=O)C3C(C2CC1C)CCC1=CC(=O)C=CC13C)C
• InChI: InChI=1/C22H28O5/c1-12-8-16-15-5-4-13-9-14(24)6-7-20(13,2)19(15)17(25)10-21(16,3)22(12,27)18(26)11-23/h6-7,9,12,15-16,19,23,27H,4-5,8,10-11H2,1-3H3/t12-,15-,16+,19-,20-,21-,22+/m0/s1

Potential Energy
Epot(MMFF94)=172.075 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 372.461 g/mol
• logS: -3.45286
• SlogP: 2.0118
• Reactive groups: 1

Topological Properties

• Globularity: 0.296741
• Sterimol/B1: 2.14822
• Sterimol/B2: 4.25886
• Sterimol/B3: 5.19903
• Sterimol/B4: 7.91693
• Sterimol/L: 13.9238

Surface and Volume Properties

• Accessible surface: 541.529
• Positive charged surface: 333.849
• Negative charged surface: 207.68
• Volume: 351.375
• Hydrophobic surface: 322.128
• Hydrophilic surface: 219.401

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