MMsINC Database Search


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MMsINC code: MMs00726398

Type: Neutral
Formula: C₁₅H₁₆N₂O₅

SMILES:

Oc1cc(ccc1O)\C=C\1/C(=O)N(CCCC)C(=O)NC/1=O

InChI:

InChI=1/C15H16N2O5/c1-2-3-6-17-14(21)10(13(20)16-15(17)22)7-9-4-5-11(18)12(19)8-9/h4-5,7-8,18-19H,2-3,6H2,1H3,(H,16,20,22)/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.9529 kcal/mol

Physical Properties
Molecular Weight: 304.302 g/mol	logS: -3.02541	SlogP: 1.3597	Reactive groups: 0

Topological Properties
Globularity: 0.0404652	Sterimol/B1: 2.47237	Sterimol/B2: 3.24865	Sterimol/B3: 3.9085
Sterimol/B4: 5.35785	Sterimol/L: 17.5401

Surface and Volume Properties
Accessible surface: 532.835	Positive charged surface: 344.138	Negative charged surface: 188.697	Volume: 271.875
Hydrophobic surface: 290.411	Hydrophilic surface: 242.424

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.