IBS-ZINC02200955

MMsINC code: MMs01800542

• Type: Neutral
• Formula: C₁₈H₂₃NO₅
• SMILES: O(CC1CCC=CC1)CC(O)CNC(=O)c1ccccc1C(O)=O
• InChI: InChI=1/C18H23NO5/c20-14(12-24-11-13-6-2-1-3-7-13)10-19-17(21)15-8-4-5-9-16(15)18(22)23/h1-2,4-5,8-9,13-14,20H,3,6-7,10-12H2,(H,19,21)(H,22,23)/t13-,14+/m0/s1

Potential Energy
Epot(MMFF94)=68.2781 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 333.384 g/mol
• logS: -2.45056
• SlogP: 1.8484
• Reactive groups: 0

Topological Properties

• Globularity: 0.032123
• Sterimol/B1: 2.55645
• Sterimol/B2: 3.32281
• Sterimol/B3: 3.60917
• Sterimol/B4: 7.2156
• Sterimol/L: 19.1199

Surface and Volume Properties

• Accessible surface: 620.601
• Positive charged surface: 429.704
• Negative charged surface: 190.897
• Volume: 321.25
• Hydrophobic surface: 430.543
• Hydrophilic surface: 190.058

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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