MMsINC Database Search


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MMsINC code: MMs00594844

Type: Neutral
Formula: C₁₄H₁₃NO₃

SMILES:

Oc1ccccc1N1C(=O)C2C(CC=CC2)C1=O

InChI:

InChI=1/C14H13NO3/c16-12-8-4-3-7-11(12)15-13(17)9-5-1-2-6-10(9)14(15)18/h1-4,7-10,16H,5-6H2/t9-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0173 kcal/mol

Physical Properties
Molecular Weight: 243.262 g/mol	logS: -1.58664	SlogP: 1.8478	Reactive groups: 0

Topological Properties
Globularity: 0.129349	Sterimol/B1: 2.53194	Sterimol/B2: 2.59762	Sterimol/B3: 4.56152
Sterimol/B4: 4.57337	Sterimol/L: 13.7155

Surface and Volume Properties
Accessible surface: 442.517	Positive charged surface: 254.594	Negative charged surface: 187.923	Volume: 225.875
Hydrophobic surface: 308.262	Hydrophilic surface: 134.255

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.