MMsINC Database Search


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MMsINC code: MMs00448697

Type: Neutral
Formula: C₁₇H₁₃NO₄

SMILES:

o1c-2c(c3cc(O)ccc13)C(=O)N(c1cc(O)ccc1-2)CC

InChI:

InChI=1/C17H13NO4/c1-2-18-13-8-10(20)3-5-11(13)16-15(17(18)21)12-7-9(19)4-6-14(12)22-16/h3-8,19-20H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0942 kcal/mol

Physical Properties
Molecular Weight: 295.294 g/mol	logS: -5.0472	SlogP: 3.4911	Reactive groups: 0

Topological Properties
Globularity: 0.0256539	Sterimol/B1: 2.106	Sterimol/B2: 2.33922	Sterimol/B3: 3.47323
Sterimol/B4: 8.01026	Sterimol/L: 14.4817

Surface and Volume Properties
Accessible surface: 504.76	Positive charged surface: 303.512	Negative charged surface: 195.285	Volume: 265.625
Hydrophobic surface: 343.826	Hydrophilic surface: 160.934

Pharmacophoric Properties
Hydrogen bond donors: 2	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.