MMsINC Database Search


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MMsINC code: MMs02617245

Type: Neutral
Formula: C₁₃H₁₇NO₂

SMILES:

OC(=O)C1NCC(C1)Cc1cc(ccc1)C

InChI:

InChI=1/C13H17NO2/c1-9-3-2-4-10(5-9)6-11-7-12(13(15)16)14-8-11/h2-5,11-12,14H,6-8H2,1H3,(H,15,16)/t11-,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.2252 kcal/mol

Physical Properties
Molecular Weight: 219.284 g/mol	logS: -2.08355	SlogP: 1.60019	Reactive groups: 0

Topological Properties
Globularity: 0.0789815	Sterimol/B1: 2.33821	Sterimol/B2: 3.41183	Sterimol/B3: 3.69805
Sterimol/B4: 6.02124	Sterimol/L: 13.9646

Surface and Volume Properties
Accessible surface: 453.913	Positive charged surface: 298.179	Negative charged surface: 155.733	Volume: 225.375
Hydrophobic surface: 329.103	Hydrophilic surface: 124.81

Pharmacophoric Properties
Hydrogen bond donors: 3	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.