PUBCHEM-ZINC04097473

MMsINC code: MMs03090428

• Type: Neutral
• Formula: C₂₁H₂₉O₈P
• SMILES: P(OCC(=O)C1(O)CCC2C3C(C4(C(=CC(=O)C=C4)CC3)C)C(O)CC12C)(O)(O)=O
• InChI: InChI=1/C21H29O8P/c1-19-7-5-13(22)9-12(19)3-4-14-15-6-8-21(25,17(24)11-29-30(26,27)28)20(15,2)10-16(23)18(14)19/h5,7,9,14-16,18,23,25H,3-4,6,8,10-11H2,1-2H3,(H2,26,27,28)/t14-,15-,16-,18+,19-,20-,21-/m0/s1

Potential Energy
Epot(MMFF94)=99.4985 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 440.429 g/mol
• logS: -3.14448
• SlogP: 0.6044
• Reactive groups: 1

Topological Properties

• Globularity: 0.0998745
• Sterimol/B1: 2.52626
• Sterimol/B2: 5.01305
• Sterimol/B3: 5.08552
• Sterimol/B4: 5.11843
• Sterimol/L: 18.0877

Surface and Volume Properties

• Accessible surface: 620.152
• Positive charged surface: 370.648
• Negative charged surface: 249.504
• Volume: 380.25
• Hydrophobic surface: 317.305
• Hydrophilic surface: 302.847

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 8
• 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: 1