PUBCHEM-ZINC05764486

MMsINC code: MMs03378005

• Type: Neutral
• Formula: C₁₈H₂₅NO₂
• SMILES: OC1CCC2C3CC(N)c4cc(O)ccc4C3CCC12C
• InChI: InChI=1/C18H25NO2/c1-18-7-6-12-11-3-2-10(20)8-14(11)16(19)9-13(12)15(18)4-5-17(18)21/h2-3,8,12-13,15-17,20-21H,4-7,9,19H2,1H3/t12-,13-,15+,16+,17+,18+/m1/s1

Potential Energy
Epot(MMFF94)=100.396 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 287.403 g/mol
• logS: -2.90793
• SlogP: 3.162
• Reactive groups: 0

Topological Properties

• Globularity: 0.0935993
• Sterimol/B1: 1.98587
• Sterimol/B2: 3.53194
• Sterimol/B3: 4.7813
• Sterimol/B4: 5.69717
• Sterimol/L: 14.6904

Surface and Volume Properties

• Accessible surface: 492.582
• Positive charged surface: 357.199
• Negative charged surface: 135.383
• Volume: 287.375
• Hydrophobic surface: 333.321
• Hydrophilic surface: 159.261

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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