MMsINC Database Search


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MMsINC code: MMs02345829

Type: Neutral
Formula: C₁₅H₁₃NO₅

SMILES:

O(C)c1cc(OC)ccc1C(=O)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C15H13NO5/c1-20-12-7-8-13(14(9-12)21-2)15(17)10-3-5-11(6-4-10)16(18)19/h3-9H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.85 kcal/mol

Physical Properties
Molecular Weight: 287.271 g/mol	logS: -4.34868	SlogP: 2.843	Reactive groups: 0

Topological Properties
Globularity: 0.136212	Sterimol/B1: 2.64419	Sterimol/B2: 3.69423	Sterimol/B3: 5.47309
Sterimol/B4: 6.72135	Sterimol/L: 15.8917

Surface and Volume Properties
Accessible surface: 504.043	Positive charged surface: 294.101	Negative charged surface: 209.942	Volume: 258.875
Hydrophobic surface: 378.328	Hydrophilic surface: 125.715

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.