MMsINC Database Search


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MMsINC code: MMs01995083

Type: Neutral
Formula: C₁₄H₁₉NO₃

SMILES:

O1CCCC1CNC(=O)Cc1ccc(OC)cc1

InChI:

InChI=1/C14H19NO3/c1-17-12-6-4-11(5-7-12)9-14(16)15-10-13-3-2-8-18-13/h4-7,13H,2-3,8-10H2,1H3,(H,15,16)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.0212 kcal/mol

Physical Properties
Molecular Weight: 249.31 g/mol	logS: -2.33788	SlogP: 1.53287	Reactive groups: 0

Topological Properties
Globularity: 0.0531841	Sterimol/B1: 2.26586	Sterimol/B2: 3.0266	Sterimol/B3: 4.08143
Sterimol/B4: 5.36165	Sterimol/L: 17.4213

Surface and Volume Properties
Accessible surface: 519.086	Positive charged surface: 397.645	Negative charged surface: 121.441	Volume: 252.25
Hydrophobic surface: 455.349	Hydrophilic surface: 63.737

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.