MMsINC Database Search


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MMsINC code: MMs02758266

Type: Neutral
Formula: C₁₆H₁₃NO₄

SMILES:

O(C)c1cc(ccc1)CN1C(=O)c2c(ccc(O)c2)C1=O

InChI:

InChI=1/C16H13NO4/c1-21-12-4-2-3-10(7-12)9-17-15(19)13-6-5-11(18)8-14(13)16(17)20/h2-8,18H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.0168 kcal/mol

Physical Properties
Molecular Weight: 283.283 g/mol	logS: -3.39106	SlogP: 2.4634	Reactive groups: 0

Topological Properties
Globularity: 0.107523	Sterimol/B1: 2.44334	Sterimol/B2: 2.84416	Sterimol/B3: 4.93069
Sterimol/B4: 6.06916	Sterimol/L: 15.326

Surface and Volume Properties
Accessible surface: 502.213	Positive charged surface: 312.603	Negative charged surface: 189.61	Volume: 259.375
Hydrophobic surface: 363.61	Hydrophilic surface: 138.603

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.