CHEMBRIDGE-ZINC02860410

MMsINC code: MMs00728222

• Type: Neutral
• Formula: C₁₆H₂₁NO₅
• SMILES: OC(=O)c1ccccc1NC(=O)CCC(CCCC)C(O)=O
• InChI: InChI=1/C16H21NO5/c1-2-3-6-11(15(19)20)9-10-14(18)17-13-8-5-4-7-12(13)16(21)22/h4-5,7-8,11H,2-3,6,9-10H2,1H3,(H,17,18)(H,19,20)(H,21,22)/t11-/m0/s1

Potential Energy
Epot(MMFF94)=52.2512 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 307.346 g/mol
• logS: -3.26525
• SlogP: 2.9945
• Reactive groups: 0

Topological Properties

• Globularity: 0.0193869
• Sterimol/B1: 2.68658
• Sterimol/B2: 3.33004
• Sterimol/B3: 4.73465
• Sterimol/B4: 5.02661
• Sterimol/L: 18.2489

Surface and Volume Properties

• Accessible surface: 574.539
• Positive charged surface: 382.008
• Negative charged surface: 192.531
• Volume: 292.875
• Hydrophobic surface: 357.893
• Hydrophilic surface: 216.646

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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