MMsINC Database Search


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MMsINC code: MMs00628469

Type: Neutral
Formula: C₁₃H₁₇NO₂

SMILES:

O1CCCC1C(=O)NC(C)c1ccccc1

InChI:

InChI=1/C13H17NO2/c1-10(11-6-3-2-4-7-11)14-13(15)12-8-5-9-16-12/h2-4,6-7,10,12H,5,8-9H2,1H3,(H,14,15)/t10-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.6605 kcal/mol

Physical Properties
Molecular Weight: 219.284 g/mol	logS: -2.55324	SlogP: 2.1383	Reactive groups: 0

Topological Properties
Globularity: 0.105636	Sterimol/B1: 2.18587	Sterimol/B2: 2.8326	Sterimol/B3: 4.12843
Sterimol/B4: 6.18756	Sterimol/L: 13.681

Surface and Volume Properties
Accessible surface: 461.343	Positive charged surface: 303.944	Negative charged surface: 157.399	Volume: 227.25
Hydrophobic surface: 394.483	Hydrophilic surface: 66.86

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.