MMsINC Database Search


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MMsINC code: MMs00849467

Type: Neutral
Formula: C₁₄H₁₇NO₂

SMILES:

OC1CC2N(C1=O)C(Cc1c2cccc1)(C)C

InChI:

InChI=1/C14H17NO2/c1-14(2)8-9-5-3-4-6-10(9)11-7-12(16)13(17)15(11)14/h3-6,11-12,16H,7-8H2,1-2H3/t11-,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.3505 kcal/mol

Physical Properties
Molecular Weight: 231.295 g/mol	logS: -2.41138	SlogP: 1.75107	Reactive groups: 0

Topological Properties
Globularity: 0.180704	Sterimol/B1: 2.0711	Sterimol/B2: 3.00294	Sterimol/B3: 4.83864
Sterimol/B4: 6.4998	Sterimol/L: 11.4941

Surface and Volume Properties
Accessible surface: 426.573	Positive charged surface: 277.316	Negative charged surface: 149.257	Volume: 229.25
Hydrophobic surface: 316.516	Hydrophilic surface: 110.057

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.