PUBCHEM-ZINC06864273

MMsINC code: MMs03882475

• Type: Neutral
• Formula: C₁₇H₂₁NO₅
• SMILES: OC(=O)C1CCCCC1C(=O)NC(Cc1ccccc1)C(O)=O
• InChI: InChI=1/C17H21NO5/c19-15(12-8-4-5-9-13(12)16(20)21)18-14(17(22)23)10-11-6-2-1-3-7-11/h1-3,6-7,12-14H,4-5,8-10H2,(H,18,19)(H,20,21)(H,22,23)/t12-,13+,14-/m1/s1

Potential Energy
Epot(MMFF94)=54.545 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 319.357 g/mol
• logS: -2.67994
• SlogP: 1.68947
• Reactive groups: 0

Topological Properties

• Globularity: 0.171626
• Sterimol/B1: 2.51552
• Sterimol/B2: 3.3793
• Sterimol/B3: 3.87504
• Sterimol/B4: 8.95946
• Sterimol/L: 12.7333

Surface and Volume Properties

• Accessible surface: 517.457
• Positive charged surface: 336.824
• Negative charged surface: 180.633
• Volume: 298.125
• Hydrophobic surface: 342.816
• Hydrophilic surface: 174.641

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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