MMsINC Database Search


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MMsINC code: MMs00116431

Type: Neutral
Formula: C₁₄H₁₇NO₂

SMILES:

Oc1ccc(cc1CC=C)C(=O)N1CCCC1

InChI:

InChI=1/C14H17NO2/c1-2-5-11-10-12(6-7-13(11)16)14(17)15-8-3-4-9-15/h2,6-7,10,16H,1,3-5,8-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.3842 kcal/mol

Physical Properties
Molecular Weight: 231.295 g/mol	logS: -2.77361	SlogP: 2.35667	Reactive groups: 0

Topological Properties
Globularity: 0.0735924	Sterimol/B1: 2.49617	Sterimol/B2: 3.7789	Sterimol/B3: 4.11058
Sterimol/B4: 4.61279	Sterimol/L: 14.4845

Surface and Volume Properties
Accessible surface: 463.844	Positive charged surface: 315.71	Negative charged surface: 148.134	Volume: 236.625
Hydrophobic surface: 349.487	Hydrophilic surface: 114.357

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.