SPECS-ZINC04651055

MMsINC code: MMs03941063

• Type: Neutral
• Formula: C₁₅H₂₃NO₄
• SMILES: O1CCCC1C(NC(=O)C1C2CC(CC2)C1C(O)=O)C
• InChI: InChI=1/C15H23NO4/c1-8(11-3-2-6-20-11)16-14(17)12-9-4-5-10(7-9)13(12)15(18)19/h8-13H,2-7H2,1H3,(H,16,17)(H,18,19)/t8-,9-,10+,11+,12-,13+/m1/s1

Potential Energy
Epot(MMFF94)=102.023 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 281.352 g/mol
• logS: -2.29014
• SlogP: 1.417
• Reactive groups: 0

Topological Properties

• Globularity: 0.118443
• Sterimol/B1: 2.16786
• Sterimol/B2: 2.86177
• Sterimol/B3: 5.03416
• Sterimol/B4: 5.66265
• Sterimol/L: 14.1855

Surface and Volume Properties

• Accessible surface: 495.34
• Positive charged surface: 380.285
• Negative charged surface: 115.055
• Volume: 270.125
• Hydrophobic surface: 386.855
• Hydrophilic surface: 108.485

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• 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