MMsINC Database Search


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MMsINC code: MMs02661947

Type: Neutral
Formula: C₂₀H₁₅NO₅

SMILES:

o1c(ccc1\C=C(\[N+](=O)[O-])/c1ccccc1)-c1ccc(cc1)C(OC)=O

InChI:

InChI=1/C20H15NO5/c1-25-20(22)16-9-7-15(8-10-16)19-12-11-17(26-19)13-18(21(23)24)14-5-3-2-4-6-14/h2-13H,1H3/b18-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.445 kcal/mol

Physical Properties
Molecular Weight: 349.342 g/mol	logS: -6.9869	SlogP: 4.508	Reactive groups: 1

Topological Properties
Globularity: 0.0379816	Sterimol/B1: 3.31303	Sterimol/B2: 3.88507	Sterimol/B3: 4.74797
Sterimol/B4: 5.92062	Sterimol/L: 17.9629

Surface and Volume Properties
Accessible surface: 577.792	Positive charged surface: 314.476	Negative charged surface: 263.317	Volume: 319.625
Hydrophobic surface: 456.39	Hydrophilic surface: 121.402

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.