MMsINC Database Search


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MMsINC code: MMs02288666

Type: Neutral
Formula: C₁₅H₁₅NO₃

SMILES:

O=C1c2c(ccc(c2)C)C(=O)C=C1NC(=O)C(C)C

InChI:

InChI=1/C15H15NO3/c1-8(2)15(19)16-12-7-13(17)10-5-4-9(3)6-11(10)14(12)18/h4-8H,1-3H3,(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.3714 kcal/mol

Physical Properties
Molecular Weight: 257.289 g/mol	logS: -3.7723	SlogP: 2.03012	Reactive groups: 1

Topological Properties
Globularity: 0.0311296	Sterimol/B1: 2.43161	Sterimol/B2: 2.58713	Sterimol/B3: 3.30817
Sterimol/B4: 7.12326	Sterimol/L: 14.8109

Surface and Volume Properties
Accessible surface: 484.756	Positive charged surface: 284.988	Negative charged surface: 199.768	Volume: 250.5
Hydrophobic surface: 342.119	Hydrophilic surface: 142.637

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.