MMsINC Database Search


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MMsINC code: MMs00654697

Type: Neutral
Formula: C₁₄H₁₉NO₃

SMILES:

O1CCCC1C(NC(=O)c1ccccc1OC)C

InChI:

InChI=1/C14H19NO3/c1-10(12-8-5-9-18-12)15-14(16)11-6-3-4-7-13(11)17-2/h3-4,6-7,10,12H,5,8-9H2,1-2H3,(H,15,16)/t10-,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.9522 kcal/mol

Physical Properties
Molecular Weight: 249.31 g/mol	logS: -2.60362	SlogP: 1.9925	Reactive groups: 0

Topological Properties
Globularity: 0.0460609	Sterimol/B1: 2.12998	Sterimol/B2: 3.46959	Sterimol/B3: 4.67189
Sterimol/B4: 6.30578	Sterimol/L: 14.442

Surface and Volume Properties
Accessible surface: 493.762	Positive charged surface: 364.318	Negative charged surface: 129.443	Volume: 250.875
Hydrophobic surface: 434.062	Hydrophilic surface: 59.7

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

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Ions/Tautomers related molecules: no related molecules available.