OAKWOOD-ZINC04299295

MMsINC code: MMs02552917

• Type: Neutral
• Formula: C₁₈H₂₇NO₅
• SMILES: O(C(C)(C)C)C(=O)NC(C(O)c1ccc(cc1)CC(C)C)C(O)=O
• InChI: InChI=1/C18H27NO5/c1-11(2)10-12-6-8-13(9-7-12)15(20)14(16(21)22)19-17(23)24-18(3,4)5/h6-9,11,14-15,20H,10H2,1-5H3,(H,19,23)(H,21,22)/t14-,15-/m1/s1

Potential Energy
Epot(MMFF94)=82.1767 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 337.416 g/mol
• logS: -4.40234
• SlogP: 2.99187
• Reactive groups: 0

Topological Properties

• Globularity: 0.0683763
• Sterimol/B1: 3.12745
• Sterimol/B2: 3.26452
• Sterimol/B3: 4.85664
• Sterimol/B4: 6.04991
• Sterimol/L: 18.2024

Surface and Volume Properties

• Accessible surface: 607.931
• Positive charged surface: 408.354
• Negative charged surface: 199.577
• Volume: 335.875
• Hydrophobic surface: 382.128
• Hydrophilic surface: 225.803

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• 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