MMsINC Database Search


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MMsINC code: MMs00811593

Type: Neutral
Formula: C₁₇H₁₃NO₅

SMILES:

O1C(=C\C(=C\c2oc([N+](=O)[O-])cc2)\C1=O)c1cc(C)c(cc1)C

InChI:

InChI=1/C17H13NO5/c1-10-3-4-12(7-11(10)2)15-9-13(17(19)23-15)8-14-5-6-16(22-14)18(20)21/h3-9H,1-2H3/b13-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.702 kcal/mol

Physical Properties
Molecular Weight: 311.293 g/mol	logS: -6.89124	SlogP: 3.78594	Reactive groups: 0

Topological Properties
Globularity: 0.00548088	Sterimol/B1: 2.10203	Sterimol/B2: 2.51206	Sterimol/B3: 3.70972
Sterimol/B4: 7.84005	Sterimol/L: 15.5771

Surface and Volume Properties
Accessible surface: 545.116	Positive charged surface: 252.548	Negative charged surface: 292.568	Volume: 281.125
Hydrophobic surface: 380.44	Hydrophilic surface: 164.676

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.