VITASM-ZINC04590174

MMsINC code: MMs03953215

• Type: Neutral
• Formula: C₂₀H₂₇NO₅
• SMILES: O(C(=O)CC(NC(=O)C1CCCCC1C(O)=O)c1cc(ccc1C)C)C
• InChI: InChI=1/C20H27NO5/c1-12-8-9-13(2)16(10-12)17(11-18(22)26-3)21-19(23)14-6-4-5-7-15(14)20(24)25/h8-10,14-15,17H,4-7,11H2,1-3H3,(H,21,23)(H,24,25)/t14-,15-,17-/m0/s1

Potential Energy
Epot(MMFF94)=45.8438 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 361.438 g/mol
• logS: -3.86056
• SlogP: 3.01034
• Reactive groups: 1

Topological Properties

• Globularity: 0.186072
• Sterimol/B1: 2.34311
• Sterimol/B2: 2.53213
• Sterimol/B3: 6.78094
• Sterimol/B4: 11.0229
• Sterimol/L: 14.1704

Surface and Volume Properties

• Accessible surface: 621.568
• Positive charged surface: 444.884
• Negative charged surface: 176.685
• Volume: 355.25
• Hydrophobic surface: 504.269
• Hydrophilic surface: 117.299

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1