MMsINC Database Search


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MMsINC code: MMs02011816

Type: Neutral
Formula: C₁₄H₁₅NO₂

SMILES:

O(CCCC)C(=O)/C(=C\c1ccccc1)/C#N

InChI:

InChI=1/C14H15NO2/c1-2-3-9-17-14(16)13(11-15)10-12-7-5-4-6-8-12/h4-8,10H,2-3,9H2,1H3/b13-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.2647 kcal/mol

Physical Properties
Molecular Weight: 229.279 g/mol	logS: -3.70359	SlogP: 2.93688	Reactive groups: 0

Topological Properties
Globularity: 0.0189278	Sterimol/B1: 2.6926	Sterimol/B2: 2.94662	Sterimol/B3: 3.38905
Sterimol/B4: 4.3902	Sterimol/L: 17.2089

Surface and Volume Properties
Accessible surface: 497.081	Positive charged surface: 303.295	Negative charged surface: 193.787	Volume: 238.125
Hydrophobic surface: 376.295	Hydrophilic surface: 120.786

Pharmacophoric Properties
Hydrogen bond donors: 0	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.