MMsINC Database Search


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MMsINC code: MMs02898911

Type: Neutral
Formula: C₁₃H₁₇NO₂

SMILES:

OC(=O)C1CN(CC1C)Cc1ccccc1

InChI:

InChI=1/C13H17NO2/c1-10-7-14(9-12(10)13(15)16)8-11-5-3-2-4-6-11/h2-6,10,12H,7-9H2,1H3,(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)=33.8867 kcal/mol

Physical Properties
Molecular Weight: 219.284 g/mol	logS: -1.56103	SlogP: 2.1055	Reactive groups: 0

Topological Properties
Globularity: 0.102117	Sterimol/B1: 2.35152	Sterimol/B2: 2.57653	Sterimol/B3: 4.30895
Sterimol/B4: 6.51885	Sterimol/L: 12.7506

Surface and Volume Properties
Accessible surface: 443.182	Positive charged surface: 294.423	Negative charged surface: 148.759	Volume: 226.375
Hydrophobic surface: 326.274	Hydrophilic surface: 116.908

Pharmacophoric Properties
Hydrogen bond donors: 2	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.