CHEMDIV-ZINC04035255

MMsINC code: MMs00923625

• Type: Neutral
• Formula: C₁₄H₁₇NO₄
• SMILES: o1cccc1CNC(=O)C1C2CC(CC2)C1C(O)=O
• InChI: InChI=1/C14H17NO4/c16-13(15-7-10-2-1-5-19-10)11-8-3-4-9(6-8)12(11)14(17)18/h1-2,5,8-9,11-12H,3-4,6-7H2,(H,15,16)(H,17,18)/t8-,9+,11-,12+/m1/s1

Potential Energy
Epot(MMFF94)=82.7743 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 263.293 g/mol
• logS: -2.78738
• SlogP: 1.9091
• Reactive groups: 0

Topological Properties

• Globularity: 0.10757
• Sterimol/B1: 3.13275
• Sterimol/B2: 3.41296
• Sterimol/B3: 3.44398
• Sterimol/B4: 5.50344
• Sterimol/L: 13.7732

Surface and Volume Properties

• Accessible surface: 471.211
• Positive charged surface: 303.038
• Negative charged surface: 168.173
• Volume: 243
• Hydrophobic surface: 361.197
• Hydrophilic surface: 110.014

Pharmacophoric Properties

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