PUBCHEM-ZINC05051058

MMsINC code: MMs03194098

• Type: Neutral
• Formula: C₁₆H₁₇NO₅
• SMILES: OC(=O)C1CC=CCC1C(=O)Nc1ccc(cc1C)C(O)=O
• InChI: InChI=1/C16H17NO5/c1-9-8-10(15(19)20)6-7-13(9)17-14(18)11-4-2-3-5-12(11)16(21)22/h2-3,6-8,11-12H,4-5H2,1H3,(H,17,18)(H,19,20)(H,21,22)/t11-,12+/m0/s1

Potential Energy
Epot(MMFF94)=57.7132 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 303.314 g/mol
• logS: -1.64414
• SlogP: 2.29872
• Reactive groups: 0

Topological Properties

• Globularity: 0.103825
• Sterimol/B1: 2.16735
• Sterimol/B2: 3.06804
• Sterimol/B3: 4.22423
• Sterimol/B4: 7.3243
• Sterimol/L: 13.6493

Surface and Volume Properties

• Accessible surface: 509.924
• Positive charged surface: 324.603
• Negative charged surface: 185.321
• Volume: 277.125
• Hydrophobic surface: 307.649
• Hydrophilic surface: 202.275

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