IBS-ZINC02139773

MMsINC code: MMs01794612

• Type: Neutral
• Formula: C₁₃H₁₈NO₆P
• SMILES: P(O)(O)(=O)CCC(NC(=O)Cc1ccccc1)(C(O)=O)C
• InChI: InChI=1/C13H18NO6P/c1-13(12(16)17,7-8-21(18,19)20)14-11(15)9-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3,(H,14,15)(H,16,17)(H2,18,19,20)/t13-/m1/s1

Potential Energy
Epot(MMFF94)=17.8467 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 315.262 g/mol
• logS: -1.44778
• SlogP: -0.31383
• Reactive groups: 0

Topological Properties

• Globularity: 0.0728557
• Sterimol/B1: 2.38873
• Sterimol/B2: 2.85145
• Sterimol/B3: 4.61309
• Sterimol/B4: 5.71432
• Sterimol/L: 17.1399

Surface and Volume Properties

• Accessible surface: 543.19
• Positive charged surface: 315.668
• Negative charged surface: 227.522
• Volume: 273.5
• Hydrophobic surface: 294.812
• Hydrophilic surface: 248.378

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• 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