MMsINC Database Search


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MMsINC code: MMs00667345

Type: Neutral
Formula: C₁₅H₁₃NO₅

SMILES:

O(C)c1cc(ccc1)C(OCc1ccc([N+](=O)[O-])cc1)=O

InChI:

InChI=1/C15H13NO5/c1-20-14-4-2-3-12(9-14)15(17)21-10-11-5-7-13(8-6-11)16(18)19/h2-9H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.9918 kcal/mol

Physical Properties
Molecular Weight: 287.271 g/mol	logS: -4.37512	SlogP: 3.2268	Reactive groups: 0

Topological Properties
Globularity: 0.0447934	Sterimol/B1: 3.61612	Sterimol/B2: 3.61913	Sterimol/B3: 4.13884
Sterimol/B4: 4.43976	Sterimol/L: 17.9461

Surface and Volume Properties
Accessible surface: 530.579	Positive charged surface: 287.458	Negative charged surface: 243.121	Volume: 260.375
Hydrophobic surface: 394.344	Hydrophilic surface: 136.235

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.