MMsINC Database Search


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MMsINC code: MMs00837997

Type: Neutral
Formula: C₁₄H₁₃NO₃

SMILES:

Oc1ccc(N2C(=O)C3C(CC=CC3)C2=O)cc1

InChI:

InChI=1/C14H13NO3/c16-10-7-5-9(6-8-10)15-13(17)11-3-1-2-4-12(11)14(15)18/h1-2,5-8,11-12,16H,3-4H2/t11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.4584 kcal/mol

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

Topological Properties
Globularity: 0.0262442	Sterimol/B1: 2.81975	Sterimol/B2: 2.89982	Sterimol/B3: 2.93914
Sterimol/B4: 5.21851	Sterimol/L: 14.2935

Surface and Volume Properties
Accessible surface: 435.671	Positive charged surface: 261.313	Negative charged surface: 174.358	Volume: 224.875
Hydrophobic surface: 292.445	Hydrophilic surface: 143.226

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.