MMsINC Database Search


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MMsINC code: MMs00100525

Type: Neutral
Formula: C₁₄H₁₉NO₃

SMILES:

O1C(CN(CC1C)C(=O)c1ccc(OC)cc1)C

InChI:

InChI=1/C14H19NO3/c1-10-8-15(9-11(2)18-10)14(16)12-4-6-13(17-3)7-5-12/h4-7,10-11H,8-9H2,1-3H3/t10-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.1174 kcal/mol

Physical Properties
Molecular Weight: 249.31 g/mol	logS: -2.4213	SlogP: 1.9446	Reactive groups: 0

Topological Properties
Globularity: 0.10662	Sterimol/B1: 2.13905	Sterimol/B2: 3.09171	Sterimol/B3: 5.32541
Sterimol/B4: 5.47768	Sterimol/L: 15.2737

Surface and Volume Properties
Accessible surface: 476.849	Positive charged surface: 344.1	Negative charged surface: 132.748	Volume: 247.75
Hydrophobic surface: 384.074	Hydrophilic surface: 92.775

Pharmacophoric Properties
Hydrogen bond donors: 0	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.