MMsINC Database Search


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MMsINC code: MMs00407214

Type: Neutral
Formula: C₁₅H₁₈FNO₂

SMILES:

Fc1ccc(cc1)-c1oc(cc1)CNC(CC)CO

InChI:

InChI=1/C15H18FNO2/c1-2-13(10-18)17-9-14-7-8-15(19-14)11-3-5-12(16)6-4-11/h3-8,13,17-18H,2,9-10H2,1H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.6676 kcal/mol

Physical Properties
Molecular Weight: 263.312 g/mol	logS: -3.89355	SlogP: 3.2126	Reactive groups: 0

Topological Properties
Globularity: 0.0496504	Sterimol/B1: 2.30877	Sterimol/B2: 2.8066	Sterimol/B3: 4.28304
Sterimol/B4: 6.34343	Sterimol/L: 15.6938

Surface and Volume Properties
Accessible surface: 524.269	Positive charged surface: 334.765	Negative charged surface: 189.504	Volume: 260
Hydrophobic surface: 435.703	Hydrophilic surface: 88.566

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

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Ions/Tautomers related molecules

MMs00407215
ASINEX-ZINC04942861