CHEMBRIDGE-ZINC02200951

MMsINC code: MMs00704233

• 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+/m1/s1

Potential Energy
Epot(MMFF94)=68.2887 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: 0.0457683
• Sterimol/B1: 2.51915
• Sterimol/B2: 2.93065
• Sterimol/B3: 4.66064
• Sterimol/B4: 6.91499
• Sterimol/L: 19.2166

Surface and Volume Properties

• Accessible surface: 623.107
• Positive charged surface: 430.621
• Negative charged surface: 192.486
• Volume: 321.375
• Hydrophobic surface: 432.799
• Hydrophilic surface: 190.308

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