IBS-ZINC02103333

MMsINC code: MMs01785563

• Type: Neutral
• Formula: C₁₉H₂₇NO₅
• SMILES: OC(=O)c1ccc(NC(=O)CCC(C(CCCCC)C(O)=O)C)cc1
• InChI: InChI=1/C19H27NO5/c1-3-4-5-6-16(19(24)25)13(2)7-12-17(21)20-15-10-8-14(9-11-15)18(22)23/h8-11,13,16H,3-7,12H2,1-2H3,(H,20,21)(H,22,23)(H,24,25)/t13-,16-/m0/s1

Potential Energy
Epot(MMFF94)=66.3545 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 349.427 g/mol
• logS: -4.49746
• SlogP: 4.0207
• Reactive groups: 0

Topological Properties

• Globularity: 0.0476989
• Sterimol/B1: 2.11222
• Sterimol/B2: 3.4252
• Sterimol/B3: 3.94118
• Sterimol/B4: 9.54408
• Sterimol/L: 18.6685

Surface and Volume Properties

• Accessible surface: 657.802
• Positive charged surface: 441.188
• Negative charged surface: 216.614
• Volume: 344.125
• Hydrophobic surface: 405.46
• Hydrophilic surface: 252.342

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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