MMsINC Database Search


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MMsINC code: MMs01569939

Type: Neutral
Formula: C₁₆H₁₃NO₄

SMILES:

O(C)c1cc(C(OCc2ccc(cc2)C#N)=O)c(O)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3257 kcal/mol

Physical Properties
Molecular Weight: 283.283 g/mol	logS: -3.57387	SlogP: 2.89588	Reactive groups: 0

Topological Properties
Globularity: 0.0547927	Sterimol/B1: 2.57142	Sterimol/B2: 3.61353	Sterimol/B3: 3.69658
Sterimol/B4: 7.84543	Sterimol/L: 15.7769

Surface and Volume Properties
Accessible surface: 542.473	Positive charged surface: 332.199	Negative charged surface: 210.274	Volume: 266.625
Hydrophobic surface: 374.193	Hydrophilic surface: 168.28

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.