PUBCHEM-ZINC06453251

MMsINC code: MMs03741806

• Type: Neutral
• Formula: C₁₅H₁₇NO₅S
• SMILES: s1ccc(C(OC)=O)c1NC(=O)C1C2CC(CC2)C1C(O)=O
• InChI: InChI=1/C15H17NO5S/c1-21-15(20)9-4-5-22-13(9)16-12(17)10-7-2-3-8(6-7)11(10)14(18)19/h4-5,7-8,10-11H,2-3,6H2,1H3,(H,16,17)(H,18,19)/t7-,8+,10-,11+/m1/s1

Potential Energy
Epot(MMFF94)=108.317 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 323.369 g/mol
• logS: -3.43851
• SlogP: 2.2201
• Reactive groups: 0

Topological Properties

• Globularity: 0.107566
• Sterimol/B1: 2.21511
• Sterimol/B2: 3.85933
• Sterimol/B3: 4.24728
• Sterimol/B4: 7.44604
• Sterimol/L: 14.587

Surface and Volume Properties

• Accessible surface: 515.657
• Positive charged surface: 345.635
• Negative charged surface: 170.022
• Volume: 278.5
• Hydrophobic surface: 407.19
• Hydrophilic surface: 108.467

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