CHEMDIV-ZINC00214790

MMsINC code: MMs00841460

• Type: Neutral
• Formula: C₁₆H₁₇NO₅
• SMILES: OC(=O)C1CC=CCC1C(=O)Nc1ccc(cc1)CC(O)=O
• InChI: InChI=1/C16H17NO5/c18-14(19)9-10-5-7-11(8-6-10)17-15(20)12-3-1-2-4-13(12)16(21)22/h1-2,5-8,12-13H,3-4,9H2,(H,17,20)(H,18,19)(H,21,22)/t12-,13-/m1/s1

Potential Energy
Epot(MMFF94)=53.9501 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 303.314 g/mol
• logS: -1.54514
• SlogP: 1.91917
• Reactive groups: 0

Topological Properties

• Globularity: 0.0558209
• Sterimol/B1: 2.39637
• Sterimol/B2: 3.92865
• Sterimol/B3: 4.34477
• Sterimol/B4: 5.7774
• Sterimol/L: 16.9228

Surface and Volume Properties

• Accessible surface: 535.486
• Positive charged surface: 340.109
• Negative charged surface: 195.377
• Volume: 277.5
• Hydrophobic surface: 308.972
• Hydrophilic surface: 226.514

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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