OAKWOOD-ZINC04299293

MMsINC code: MMs02552913

• 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+/m0/s1

Potential Energy
Epot(MMFF94)=71.3873 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: 0.128992
• Sterimol/B1: 3.64059
• Sterimol/B2: 3.70534
• Sterimol/B3: 3.79984
• Sterimol/B4: 7.98639
• Sterimol/L: 14.2127

Surface and Volume Properties

• Accessible surface: 598.529
• Positive charged surface: 387.127
• Negative charged surface: 211.402
• Volume: 335.25
• Hydrophobic surface: 371.203
• Hydrophilic surface: 227.326

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