MMsINC Database Search


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MMsINC code: MMs00694738

Type: Neutral
Formula: C₁₅H₁₇NO₂

SMILES:

O(CC)C(=O)/C(=C(/CCc1ccccc1)\C)/C#N

InChI:

InChI=1/C15H17NO2/c1-3-18-15(17)14(11-16)12(2)9-10-13-7-5-4-6-8-13/h4-8H,3,9-10H2,1-2H3/b14-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.5327 kcal/mol

Physical Properties
Molecular Weight: 243.306 g/mol	logS: -3.88729	SlogP: 3.02235	Reactive groups: 0

Topological Properties
Globularity: 0.0362392	Sterimol/B1: 2.67647	Sterimol/B2: 2.83011	Sterimol/B3: 2.84686
Sterimol/B4: 7.69609	Sterimol/L: 14.0775

Surface and Volume Properties
Accessible surface: 508.554	Positive charged surface: 313.95	Negative charged surface: 194.604	Volume: 255.125
Hydrophobic surface: 402.67	Hydrophilic surface: 105.884

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.