PUBCHEM-ZINC04096677

MMsINC code: MMs03090018

• Type: Neutral
• Formula: C₁₉H₂₆O₃
• SMILES: OC1C2C3CCC(=O)C3(CCC2C2(C(C1)=CC(=O)CC2)C)C
• InChI: InChI=1/C19H26O3/c1-18-7-5-12(20)9-11(18)10-15(21)17-13-3-4-16(22)19(13,2)8-6-14(17)18/h9,13-15,17,21H,3-8,10H2,1-2H3/t13-,14-,15+,17-,18-,19-/m0/s1

Potential Energy
Epot(MMFF94)=110.594 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 302.414 g/mol
• logS: -2.70015
• SlogP: 3.0582
• Reactive groups: 1

Topological Properties

• Globularity: 0.164016
• Sterimol/B1: 2.32107
• Sterimol/B2: 3.16491
• Sterimol/B3: 4.83269
• Sterimol/B4: 5.77142
• Sterimol/L: 13.6954

Surface and Volume Properties

• Accessible surface: 488.122
• Positive charged surface: 322.237
• Negative charged surface: 165.885
• Volume: 299.375
• Hydrophobic surface: 339.966
• Hydrophilic surface: 148.156

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• 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