MMsINC Database Search


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MMsINC code: MMs03029970

Type: Neutral
Formula: C₁₄H₁₇NO₂

SMILES:

Oc1ccc(cc1)C(CC=C)(CC=C)C(=O)N

InChI:

InChI=1/C14H17NO2/c1-3-9-14(10-4-2,13(15)17)11-5-7-12(16)8-6-11/h3-8,16H,1-2,9-10H2,(H2,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.3079 kcal/mol

Physical Properties
Molecular Weight: 231.295 g/mol	logS: -3.09574	SlogP: 2.2675	Reactive groups: 0

Topological Properties
Globularity: 0.272442	Sterimol/B1: 2.88073	Sterimol/B2: 3.31686	Sterimol/B3: 5.12514
Sterimol/B4: 6.097	Sterimol/L: 12.9537

Surface and Volume Properties
Accessible surface: 451.886	Positive charged surface: 268.746	Negative charged surface: 183.139	Volume: 238.25
Hydrophobic surface: 243.377	Hydrophilic surface: 208.509

Pharmacophoric Properties
Hydrogen bond donors: 2	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.