NCID-ZINC05757579

MMsINC code: MMs02494105

• 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)=98.6073 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: 0.184063
• Sterimol/B1: 2.38105
• Sterimol/B2: 3.54634
• Sterimol/B3: 5.0476
• Sterimol/B4: 7.69261
• Sterimol/L: 15.4576

Surface and Volume Properties

• Accessible surface: 539.025
• Positive charged surface: 328.626
• Negative charged surface: 210.399
• Volume: 306.375
• Hydrophobic surface: 340.347
• Hydrophilic surface: 198.678

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