SPECS-ZINC04186581

MMsINC code: MMs03937994

• Type: Neutral
• Formula: C₁₅H₂₀N₂O₅
• SMILES: O1CCCC1CNC(CC(=O)Nc1cc(O)ccc1)C(O)=O
• InChI: InChI=1/C15H20N2O5/c18-11-4-1-3-10(7-11)17-14(19)8-13(15(20)21)16-9-12-5-2-6-22-12/h1,3-4,7,12-13,16,18H,2,5-6,8-9H2,(H,17,19)(H,20,21)/t12-,13-/m0/s1

Potential Energy
Epot(MMFF94)=76.4578 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 308.334 g/mol
• logS: -1.56474
• SlogP: 0.9426
• Reactive groups: 0

Topological Properties

• Globularity: 0.0440044
• Sterimol/B1: 2.95942
• Sterimol/B2: 3.0344
• Sterimol/B3: 3.25984
• Sterimol/B4: 9.0885
• Sterimol/L: 15.4514

Surface and Volume Properties

• Accessible surface: 566.132
• Positive charged surface: 399.963
• Negative charged surface: 166.169
• Volume: 286.125
• Hydrophobic surface: 379.397
• Hydrophilic surface: 186.735

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• 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