MMsINC Database Search


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MMsINC code: MMs00519646

Type: Neutral
Formula: C₁₆H₁₃NO₃

SMILES:

Oc1ccc(cc1)C(N1C(=O)c2c(cccc2)C1=O)C

InChI:

InChI=1/C16H13NO3/c1-10(11-6-8-12(18)9-7-11)17-15(19)13-4-2-3-5-14(13)16(17)20/h2-10,18H,1H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.3462 kcal/mol

Physical Properties
Molecular Weight: 267.284 g/mol	logS: -3.66789	SlogP: 2.8449	Reactive groups: 0

Topological Properties
Globularity: 0.122755	Sterimol/B1: 2.26192	Sterimol/B2: 3.44188	Sterimol/B3: 4.62956
Sterimol/B4: 6.97528	Sterimol/L: 13.9275

Surface and Volume Properties
Accessible surface: 472.59	Positive charged surface: 252.73	Negative charged surface: 219.86	Volume: 250.5
Hydrophobic surface: 342.573	Hydrophilic surface: 130.017

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

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.