MMsINC Database Search


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MMsINC code: MMs00800986

Type: Neutral
Formula: C₁₄H₁₁NO₅

SMILES:

o1cccc1COC(=O)\C=C/c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C14H11NO5/c16-14(20-10-13-2-1-9-19-13)8-5-11-3-6-12(7-4-11)15(17)18/h1-9H,10H2/b8-5-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.568 kcal/mol

Physical Properties
Molecular Weight: 273.244 g/mol	logS: -4.58213	SlogP: 3.2108	Reactive groups: 0

Topological Properties
Globularity: 0.0537931	Sterimol/B1: 3.04221	Sterimol/B2: 3.56386	Sterimol/B3: 4.70156
Sterimol/B4: 5.15818	Sterimol/L: 16.0735

Surface and Volume Properties
Accessible surface: 501.036	Positive charged surface: 229.143	Negative charged surface: 271.893	Volume: 243.375
Hydrophobic surface: 376.366	Hydrophilic surface: 124.67

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.