PUBCHEM-ZINC03646429

MMsINC code: MMs03032994

• Type: Neutral
• Formula: C₁₁H₂₁BrNO₇P
• SMILES: BrCCCCCCC(=O)NC(C(OP(O)(O)=O)C)C(O)=O
• InChI: InChI=1/C11H21BrNO7P/c1-8(20-21(17,18)19)10(11(15)16)13-9(14)6-4-2-3-5-7-12/h8,10H,2-7H2,1H3,(H,13,14)(H,15,16)(H2,17,18,19)/t8-,10+/m1/s1

Potential Energy
Epot(MMFF94)=-48.2016 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 390.167 g/mol
• logS: -1.76718
• SlogP: 0.3288
• Reactive groups: 1

Topological Properties

• Globularity: 0.0600818
• Sterimol/B1: 2.15051
• Sterimol/B2: 2.52528
• Sterimol/B3: 5.65905
• Sterimol/B4: 6.5741
• Sterimol/L: 19.5084

Surface and Volume Properties

• Accessible surface: 604.598
• Positive charged surface: 346.267
• Negative charged surface: 258.331
• Volume: 303.875
• Hydrophobic surface: 253.397
• Hydrophilic surface: 351.201

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 7
• 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