MMsINC Database Search


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MMsINC code: MMs00557200

Type: Neutral
Formula: C₁₇H₁₃NO₃

SMILES:

O1c2c(N\C(=C\C(=O)c3ccccc3)\C1=O)cc(cc2)C

InChI:

InChI=1/C17H13NO3/c1-11-7-8-16-13(9-11)18-14(17(20)21-16)10-15(19)12-5-3-2-4-6-12/h2-10,18H,1H3/b14-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.805 kcal/mol

Physical Properties
Molecular Weight: 279.295 g/mol	logS: -5.23262	SlogP: 3.09272	Reactive groups: 1

Topological Properties
Globularity: 0.0170117	Sterimol/B1: 2.19212	Sterimol/B2: 2.4863	Sterimol/B3: 3.00064
Sterimol/B4: 7.22483	Sterimol/L: 16.3564

Surface and Volume Properties
Accessible surface: 514.827	Positive charged surface: 272.067	Negative charged surface: 242.76	Volume: 264.5
Hydrophobic surface: 415.05	Hydrophilic surface: 99.777

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.