MMsINC Database Search


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MMsINC code: MMs02255038

Type: Neutral
Formula: C₁₄H₁₅NO₃

SMILES:

O=C1N(C2CC(CC2)CO)C(=O)c2c1cccc2

InChI:

InChI=1/C14H15NO3/c16-8-9-5-6-10(7-9)15-13(17)11-3-1-2-4-12(11)14(15)18/h1-4,9-10,16H,5-8H2/t9-,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.1895 kcal/mol

Physical Properties
Molecular Weight: 245.278 g/mol	logS: -2.56267	SlogP: 1.4436	Reactive groups: 0

Topological Properties
Globularity: 0.0884935	Sterimol/B1: 3.07731	Sterimol/B2: 3.72277	Sterimol/B3: 3.86601
Sterimol/B4: 4.72507	Sterimol/L: 14.0862

Surface and Volume Properties
Accessible surface: 454.688	Positive charged surface: 293.662	Negative charged surface: 161.026	Volume: 232.75
Hydrophobic surface: 342.916	Hydrophilic surface: 111.772

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.