FDA-ZINC01690604

MMsINC code: MMs01725668

• Type: Neutral
• Formula: C₉H₁₃NO
• SMILES: Oc1ccc(cc1)CC(N)C
• InChI: InChI=1/C9H13NO/c1-7(10)6-8-2-4-9(11)5-3-8/h2-5,7,11H,6,10H2,1H3/t7-/m0/s1

Potential Energy
Epot(MMFF94)=28.0824 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 151.209 g/mol
• logS: -1.07653
• SlogP: 1.28187
• Reactive groups: 0

Topological Properties

• Globularity: 0.0845095
• Sterimol/B1: 2.97876
• Sterimol/B2: 3.09555
• Sterimol/B3: 3.35934
• Sterimol/B4: 4.02735
• Sterimol/L: 11.7977

Surface and Volume Properties

• Accessible surface: 358.053
• Positive charged surface: 240.566
• Negative charged surface: 117.487
• Volume: 163.125
• Hydrophobic surface: 236.766
• Hydrophilic surface: 121.287

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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