PUBCHEM-ZINC03869546

MMsINC code: MMs03078642

• Type: Neutral
• Formula: C₁₈H₃₅O₉P
• SMILES: P(OC1OC(CO)C(O)C(O)C1O)(OCCC(CCC\C=C(\CC)/C)C)(O)=O
• InChI: InChI=1/C18H35O9P/c1-4-12(2)7-5-6-8-13(3)9-10-25-28(23,24)27-18-17(22)16(21)15(20)14(11-19)26-18/h7,13-22H,4-6,8-11H2,1-3H3,(H,23,24)/b12-7-/t13-,14-,15+,16+,17+,18+/m0/s1

Potential Energy
Epot(MMFF94)=48.3976 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 426.443 g/mol
• logS: -3.32653
• SlogP: 0.4025
• Reactive groups: 0

Topological Properties

• Globularity: 0.0275903
• Sterimol/B1: 2.99915
• Sterimol/B2: 3.64352
• Sterimol/B3: 3.92259
• Sterimol/B4: 7.33377
• Sterimol/L: 22.3002

Surface and Volume Properties

• Accessible surface: 754.424
• Positive charged surface: 548.059
• Negative charged surface: 206.364
• Volume: 397.125
• Hydrophobic surface: 453.114
• Hydrophilic surface: 301.31

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

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