CHEMDIV-ZINC02503253

MMsINC code: MMs00882973

• Type: Neutral
• Formula: C₁₈H₂₃NO₄
• SMILES: O1C2CCC1C(C(O)=O)C2C(=O)NC(C)c1cc(ccc1C)C
• InChI: InChI=1/C18H23NO4/c1-9-4-5-10(2)12(8-9)11(3)19-17(20)15-13-6-7-14(23-13)16(15)18(21)22/h4-5,8,11,13-16H,6-7H2,1-3H3,(H,19,20)(H,21,22)/t11-,13+,14-,15+,16+/m1/s1

Potential Energy
Epot(MMFF94)=64.9255 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 317.385 g/mol
• logS: -3.15872
• SlogP: 2.45434
• Reactive groups: 0

Topological Properties

• Globularity: 0.0928973
• Sterimol/B1: 2.1275
• Sterimol/B2: 3.14377
• Sterimol/B3: 4.47816
• Sterimol/B4: 7.61199
• Sterimol/L: 14.7993

Surface and Volume Properties

• Accessible surface: 567.169
• Positive charged surface: 352.851
• Negative charged surface: 214.318
• Volume: 308.75
• Hydrophobic surface: 409.563
• Hydrophilic surface: 157.606

Pharmacophoric Properties

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