NCID-ZINC03875464

MMsINC code: MMs02381772

• Type: Neutral
• Formula: C₂₁H₂₈O₄
• SMILES: O=C1C2C(C3CCC(C(=O)CO)C3(C1)C)CCC1=CC(=O)CCC12C
• InChI: InChI=1/C21H28O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,14-16,19,22H,3-8,10-11H2,1-2H3/t14-,15-,16-,19-,20+,21-/m1/s1

Potential Energy
Epot(MMFF94)=116.586 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 344.451 g/mol
• logS: -3.72833
• SlogP: 2.8749
• Reactive groups: 1

Topological Properties

• Globularity: 0.238571
• Sterimol/B1: 3.46029
• Sterimol/B2: 3.55503
• Sterimol/B3: 5.11882
• Sterimol/B4: 6.10029
• Sterimol/L: 14.2405

Surface and Volume Properties

• Accessible surface: 525.448
• Positive charged surface: 348.307
• Negative charged surface: 177.141
• Volume: 333.125
• Hydrophobic surface: 363.454
• Hydrophilic surface: 161.994

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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