PUBCHEM-ZINC00372020

MMsINC code: MMs02665941

• Type: Neutral
• Formula: C₁₈H₂₃NO₃
• SMILES: OC(=O)C1C2CC(CC2)C1C(=O)NC(CC)c1ccccc1
• InChI: InChI=1/C18H23NO3/c1-2-14(11-6-4-3-5-7-11)19-17(20)15-12-8-9-13(10-12)16(15)18(21)22/h3-7,12-16H,2,8-10H2,1H3,(H,19,20)(H,21,22)/t12-,13+,14+,15+,16-/m1/s1

Potential Energy
Epot(MMFF94)=62.7552 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 301.386 g/mol
• logS: -3.56479
• SlogP: 3.0963
• Reactive groups: 0

Topological Properties

• Globularity: 0.137964
• Sterimol/B1: 2.49343
• Sterimol/B2: 3.94477
• Sterimol/B3: 4.16037
• Sterimol/B4: 7.28206
• Sterimol/L: 14.5617

Surface and Volume Properties

• Accessible surface: 528.827
• Positive charged surface: 353.41
• Negative charged surface: 175.418
• Volume: 299.25
• Hydrophobic surface: 436.743
• Hydrophilic surface: 92.084

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1