ASINEX-ZINC04157325

MMsINC code: MMs00311551

• Type: Neutral
• Formula: C₁₇H₁₉NO₄
• SMILES: OC(=O)C1C2CC(CC2)C1C(=O)Nc1ccc(cc1)C(=O)C
• InChI: InChI=1/C17H19NO4/c1-9(19)10-4-6-13(7-5-10)18-16(20)14-11-2-3-12(8-11)15(14)17(21)22/h4-7,11-12,14-15H,2-3,8H2,1H3,(H,18,20)(H,21,22)/t11-,12+,14-,15+/m1/s1

Potential Energy
Epot(MMFF94)=122.749 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 301.342 g/mol
• logS: -3.40404
• SlogP: 2.5746
• Reactive groups: 0

Topological Properties

• Globularity: 0.0984324
• Sterimol/B1: 2.43084
• Sterimol/B2: 4.00866
• Sterimol/B3: 4.39871
• Sterimol/B4: 6.06473
• Sterimol/L: 15.0499

Surface and Volume Properties

• Accessible surface: 513.914
• Positive charged surface: 332.408
• Negative charged surface: 181.506
• Volume: 280.125
• Hydrophobic surface: 385.96
• Hydrophilic surface: 127.954

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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