CHEMBRIDGE-ZINC04196111

MMsINC code: MMs00765800

• Type: Neutral
• Formula: C₁₉H₂₁NO₅
• SMILES: O1C2C3C(C(C(C3)C2)C(=O)Nc2ccc(cc2)C(OC(C)C)=O)C1=O
• InChI: InChI=1/C19H21NO5/c1-9(2)24-18(22)10-3-5-12(6-4-10)20-17(21)15-11-7-13-14(8-11)25-19(23)16(13)15/h3-6,9,11,13-16H,7-8H2,1-2H3,(H,20,21)/t11-,13+,14-,15+,16-/m1/s1

Potential Energy
Epot(MMFF94)=61.7493 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 343.379 g/mol
• logS: -3.54697
• SlogP: 2.3879
• Reactive groups: 0

Topological Properties

• Globularity: 0.0534105
• Sterimol/B1: 2.55474
• Sterimol/B2: 3.95307
• Sterimol/B3: 4.70084
• Sterimol/B4: 4.79932
• Sterimol/L: 17.7188

Surface and Volume Properties

• Accessible surface: 589.112
• Positive charged surface: 387.174
• Negative charged surface: 201.937
• Volume: 320.875
• Hydrophobic surface: 431.49
• Hydrophilic surface: 157.622

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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