NCID-ZINC05757593

MMsINC code: MMs02494119

• Type: Neutral
• Formula: C₁₈H₂₅NO₃
• SMILES: OC1C2=C(C)C(=O)C=CC2(CCC1C(C(=O)NCC=C)C)C
• InChI: InChI=1/C18H25NO3/c1-5-10-19-17(22)11(2)13-6-8-18(4)9-7-14(20)12(3)15(18)16(13)21/h5,7,9,11,13,16,21H,1,6,8,10H2,2-4H3,(H,19,22)/t11-,13-,16+,18-/m1/s1

Potential Energy
Epot(MMFF94)=117.44 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 303.402 g/mol
• logS: -2.87272
• SlogP: 2.1573
• Reactive groups: 1

Topological Properties

• Globularity: 0.191246
• Sterimol/B1: 2.29304
• Sterimol/B2: 2.71242
• Sterimol/B3: 5.4072
• Sterimol/B4: 7.73141
• Sterimol/L: 14.8948

Surface and Volume Properties

• Accessible surface: 531.825
• Positive charged surface: 333.946
• Negative charged surface: 197.879
• Volume: 305.25
• Hydrophobic surface: 355.617
• Hydrophilic surface: 176.208

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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