PUBCHEM-ZINC06067997

MMsINC code: MMs03520960

• Type: Neutral
• Formula: C₁₈H₂₁NO₆
• SMILES: O([N+](=O)[O-])C1CC2(C(C3CCc4c(ccc(O)c4)C13O)CCC2=O)C
• InChI: InChI=1/C18H21NO6/c1-17-9-16(25-19(23)24)18(22)12-5-3-11(20)8-10(12)2-4-14(18)13(17)6-7-15(17)21/h3,5,8,13-14,16,20,22H,2,4,6-7,9H2,1H3/t13-,14-,16-,17-,18-/m0/s1

Potential Energy
Epot(MMFF94)=135.284 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 347.367 g/mol
• logS: -3.41193
• SlogP: 2.41967
• Reactive groups: 1

Topological Properties

• Globularity: 0.146024
• Sterimol/B1: 2.65179
• Sterimol/B2: 5.04929
• Sterimol/B3: 5.41494
• Sterimol/B4: 5.54787
• Sterimol/L: 14.085

Surface and Volume Properties

• Accessible surface: 509.628
• Positive charged surface: 289.269
• Negative charged surface: 220.36
• Volume: 302.5
• Hydrophobic surface: 304.828
• Hydrophilic surface: 204.8

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• 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