MMsINC Database Search


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MMsINC code: MMs02335407

Type: Neutral
Formula: C₁₆H₁₅NO₂

SMILES:

O=C1C=C(N(CC=C)CC=C)c2c(cccc2)C1=O

InChI:

InChI=1/C16H15NO2/c1-3-9-17(10-4-2)14-11-15(18)16(19)13-8-6-5-7-12(13)14/h3-8,11H,1-2,9-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.5091 kcal/mol

Physical Properties
Molecular Weight: 253.301 g/mol	logS: -3.60526	SlogP: 2.4669	Reactive groups: 1

Topological Properties
Globularity: 0.469516	Sterimol/B1: 2.35855	Sterimol/B2: 3.04257	Sterimol/B3: 6.63636
Sterimol/B4: 8.82462	Sterimol/L: 10.928

Surface and Volume Properties
Accessible surface: 481.781	Positive charged surface: 266.284	Negative charged surface: 215.497	Volume: 257.375
Hydrophobic surface: 294.892	Hydrophilic surface: 186.889

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.