ASINEX-ZINC04697462

MMsINC code: MMs00360966

• Type: Neutral
• Formula: C₇H₁₅NO
• SMILES: OC1CCNC(C)C1C
• InChI: InChI=1/C7H15NO/c1-5-6(2)8-4-3-7(5)9/h5-9H,3-4H2,1-2H3/t5-,6+,7-/m0/s1

Potential Energy
Epot(MMFF94)=19.5018 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 129.203 g/mol
• logS: -0.2363
• SlogP: 0.3652
• Reactive groups: 0

Topological Properties

• Globularity: 0.364403
• Sterimol/B1: 2.93186
• Sterimol/B2: 3.28477
• Sterimol/B3: 3.70412
• Sterimol/B4: 4.83032
• Sterimol/L: 8.71154

Surface and Volume Properties

• Accessible surface: 309.741
• Positive charged surface: 242.144
• Negative charged surface: 67.597
• Volume: 140.625
• Hydrophobic surface: 201.56
• Hydrophilic surface: 108.181

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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