MMsINC Database Search


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MMsINC code: MMs02617145

Type: Neutral
Formula: C₁₄H₁₇NO₂

SMILES:

OC(=O)C1(NCCC1)C\C=C\c1ccccc1

InChI:

InChI=1/C14H17NO2/c16-13(17)14(10-5-11-15-14)9-4-8-12-6-2-1-3-7-12/h1-4,6-8,15H,5,9-11H2,(H,16,17)/b8-4+/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.0712 kcal/mol

Physical Properties
Molecular Weight: 231.295 g/mol	logS: -2.37479	SlogP: 2.2967	Reactive groups: 0

Topological Properties
Globularity: 0.0946223	Sterimol/B1: 3.36887	Sterimol/B2: 3.5085	Sterimol/B3: 4.18915
Sterimol/B4: 4.42994	Sterimol/L: 14.2341

Surface and Volume Properties
Accessible surface: 464.282	Positive charged surface: 296.421	Negative charged surface: 167.862	Volume: 237.875
Hydrophobic surface: 369.773	Hydrophilic surface: 94.509

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.