PUBCHEM-ZINC05043046

MMsINC code: MMs03192399

• Type: Neutral
• Formula: C₁₆H₂₅NO₃
• SMILES: OC(=O)C1C2CC(CC2)C1C(=O)NC1CCCCC1C
• InChI: InChI=1/C16H25NO3/c1-9-4-2-3-5-12(9)17-15(18)13-10-6-7-11(8-10)14(13)16(19)20/h9-14H,2-8H2,1H3,(H,17,18)(H,19,20)/t9-,10-,11+,12-,13-,14+/m1/s1

Potential Energy
Epot(MMFF94)=85.4675 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 279.38 g/mol
• logS: -2.94082
• SlogP: 2.4282
• Reactive groups: 0

Topological Properties

• Globularity: 0.135175
• Sterimol/B1: 2.05495
• Sterimol/B2: 3.20826
• Sterimol/B3: 4.73462
• Sterimol/B4: 6.66135
• Sterimol/L: 13.4563

Surface and Volume Properties

• Accessible surface: 491.292
• Positive charged surface: 374.488
• Negative charged surface: 116.804
• Volume: 277.5
• Hydrophobic surface: 396.84
• Hydrophilic surface: 94.452

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