MMsINC Database Search


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MMsINC code: MMs02227034

Type: Neutral
Formula: C₁₄H₁₅NO₃

SMILES:

Oc1ccccc1N1C(=O)C2(CC1=O)CCCC2

InChI:

InChI=1/C14H15NO3/c16-11-6-2-1-5-10(11)15-12(17)9-14(13(15)18)7-3-4-8-14/h1-2,5-6,16H,3-4,7-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5605 kcal/mol

Physical Properties
Molecular Weight: 245.278 g/mol	logS: -2.75096	SlogP: 2.2159	Reactive groups: 0

Topological Properties
Globularity: 0.136688	Sterimol/B1: 2.45766	Sterimol/B2: 2.80594	Sterimol/B3: 5.04313
Sterimol/B4: 5.26394	Sterimol/L: 13.3074

Surface and Volume Properties
Accessible surface: 447.026	Positive charged surface: 266.343	Negative charged surface: 180.683	Volume: 233
Hydrophobic surface: 351.097	Hydrophilic surface: 95.929

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.