MMsINC Database Search


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MMsINC code: MMs03253313

Type: Neutral
Formula: C₁₄H₁₃NO₂

SMILES:

O=C(\C=C/c1c2c(n(c1)C(=O)C)cccc2)C

InChI:

InChI=1/C14H13NO2/c1-10(16)7-8-12-9-15(11(2)17)14-6-4-3-5-13(12)14/h3-9H,1-2H3/b8-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.2362 kcal/mol

Physical Properties
Molecular Weight: 227.263 g/mol	logS: -2.78155	SlogP: 2.9036	Reactive groups: 1

Topological Properties
Globularity: 0.0877906	Sterimol/B1: 2.30508	Sterimol/B2: 4.15445	Sterimol/B3: 4.21001
Sterimol/B4: 6.14919	Sterimol/L: 12.5817

Surface and Volume Properties
Accessible surface: 445.422	Positive charged surface: 241.919	Negative charged surface: 199.237	Volume: 223.875
Hydrophobic surface: 382.394	Hydrophilic surface: 63.028

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.