PUBCHEM-ZINC02046861

MMsINC code: MMs02865156

• Type: Neutral
• Formula: C₁₅H₂₂NO₆P
• SMILES: P(Oc1ccccc1)(O)(=O)C(NC(=O)CCC(O)=O)CCCC
• InChI: InChI=1/C15H22NO6P/c1-2-3-9-14(16-13(17)10-11-15(18)19)23(20,21)22-12-7-5-4-6-8-12/h4-8,14H,2-3,9-11H2,1H3,(H,16,17)(H,18,19)(H,20,21)/t14-/m1/s1

Potential Energy
Epot(MMFF94)=25.2621 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 343.316 g/mol
• logS: -2.34068
• SlogP: 1.6779
• Reactive groups: 0

Topological Properties

• Globularity: 0.0774355
• Sterimol/B1: 2.51994
• Sterimol/B2: 3.21712
• Sterimol/B3: 3.92587
• Sterimol/B4: 10.6021
• Sterimol/L: 16.7961

Surface and Volume Properties

• Accessible surface: 619.386
• Positive charged surface: 384.321
• Negative charged surface: 235.065
• Volume: 314.375
• Hydrophobic surface: 405.757
• Hydrophilic surface: 213.629

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• 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