IBS-ZINC01769075

MMsINC code: MMs01773570

• Type: Neutral
• Formula: C₁₈H₂₅O₅P
• SMILES: P(OC1CCC2C3C(CCC12C)c1c(cc(O)cc1)CC3)(O)(O)=O
• InChI: InChI=1/C18H25O5P/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)23-24(20,21)22/h3,5,10,14-17,19H,2,4,6-9H2,1H3,(H2,20,21,22)/t14-,15-,16+,17-,18+/m0/s1

Potential Energy
Epot(MMFF94)=23.6525 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 352.367 g/mol
• logS: -4.00597
• SlogP: 2.65597
• Reactive groups: 0

Topological Properties

• Globularity: 0.0895594
• Sterimol/B1: 2.1501
• Sterimol/B2: 4.3739
• Sterimol/B3: 4.6247
• Sterimol/B4: 5.54214
• Sterimol/L: 16.387

Surface and Volume Properties

• Accessible surface: 544.853
• Positive charged surface: 355.656
• Negative charged surface: 189.197
• Volume: 318.25
• Hydrophobic surface: 345.44
• Hydrophilic surface: 199.413

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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