SIAL-ZINC04545885

MMsINC code: MMs03921977

• Type: Neutral
• Formula: C₁₄H₁₈N₂O₆
• SMILES: Oc1ccc(cc1)CC(NC(=O)CCC(N)C(O)=O)C(O)=O
• InChI: InChI=1/C14H18N2O6/c15-10(13(19)20)5-6-12(18)16-11(14(21)22)7-8-1-3-9(17)4-2-8/h1-4,10-11,17H,5-7,15H2,(H,16,18)(H,19,20)(H,21,22)/t10-,11+/m1/s1

Potential Energy
Epot(MMFF94)=59.9238 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 310.306 g/mol
• logS: -0.99726
• SlogP: -0.30383
• Reactive groups: 0

Topological Properties

• Globularity: 0.0858038
• Sterimol/B1: 2.38471
• Sterimol/B2: 4.68503
• Sterimol/B3: 4.78983
• Sterimol/B4: 7.42581
• Sterimol/L: 14.4217

Surface and Volume Properties

• Accessible surface: 551.164
• Positive charged surface: 337.901
• Negative charged surface: 213.263
• Volume: 278.125
• Hydrophobic surface: 237.977
• Hydrophilic surface: 313.187

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 7
• 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