NCID-ZINC01722982

MMsINC code: MMs02347319

• Type: Neutral
• Formula: C₂₀H₂₇NO₃
• SMILES: OC1(C2(CCCCC2)C(=O)NC12CCC(O)CC2)c1ccccc1
• InChI: InChI=1/C20H27NO3/c22-16-9-13-19(14-10-16)20(24,15-7-3-1-4-8-15)18(17(23)21-19)11-5-2-6-12-18/h1,3-4,7-8,16,22,24H,2,5-6,9-14H2,(H,21,23)/t16-,19-,20-/m0/s1

Potential Energy
Epot(MMFF94)=121.422 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 329.44 g/mol
• logS: -3.95977
• SlogP: 2.9397
• Reactive groups: 0

Topological Properties

• Globularity: 0.237034
• Sterimol/B1: 2.54626
• Sterimol/B2: 3.85108
• Sterimol/B3: 4.07039
• Sterimol/B4: 9.0818
• Sterimol/L: 12.7643

Surface and Volume Properties

• Accessible surface: 514.58
• Positive charged surface: 359.52
• Negative charged surface: 155.06
• Volume: 321.125
• Hydrophobic surface: 419.587
• Hydrophilic surface: 94.993

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• 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