MMsINC Database Search


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MMsINC code: MMs01731706

Type: Neutral
Formula: C₁₅H₁₃NO₅

SMILES:

O(C)c1cc(C(=O)c2ccccc2)c([N+](=O)[O-])cc1OC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.041 kcal/mol

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

Topological Properties
Globularity: 0.131835	Sterimol/B1: 2.21155	Sterimol/B2: 3.99756	Sterimol/B3: 4.4272
Sterimol/B4: 8.55435	Sterimol/L: 14.1629

Surface and Volume Properties
Accessible surface: 497.097	Positive charged surface: 299.923	Negative charged surface: 197.174	Volume: 257
Hydrophobic surface: 388	Hydrophilic surface: 109.097

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.