MMsINC Database Search


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MMsINC code: MMs01072148

Type: Neutral
Formula: C₁₅H₁₉NO₂

SMILES:

O(CC)c1ccc(cc1)C(=O)N(CC=C)CC=C

InChI:

InChI=1/C15H19NO2/c1-4-11-16(12-5-2)15(17)13-7-9-14(10-8-13)18-6-3/h4-5,7-10H,1-2,6,11-12H2,3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.3231 kcal/mol

Physical Properties
Molecular Weight: 245.322 g/mol	logS: -2.79507	SlogP: 2.8995	Reactive groups: 0

Topological Properties
Globularity: 0.0555761	Sterimol/B1: 2.7178	Sterimol/B2: 4.28428	Sterimol/B3: 4.33993
Sterimol/B4: 5.30387	Sterimol/L: 15.6635

Surface and Volume Properties
Accessible surface: 512.543	Positive charged surface: 316.838	Negative charged surface: 195.705	Volume: 261.625
Hydrophobic surface: 349.658	Hydrophilic surface: 162.885

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.