MMsINC Database Search


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MMsINC code: MMs02257020

Type: Neutral
Formula: C₁₅H₁₃NO₅

SMILES:

O(C)c1cc([N+](=O)[O-])c(OC)cc1C(=O)c1ccccc1

InChI:

InChI=1/C15H13NO5/c1-20-13-9-12(16(18)19)14(21-2)8-11(13)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)=106.012 kcal/mol

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

Topological Properties
Globularity: 0.139537	Sterimol/B1: 2.13022	Sterimol/B2: 4.24868	Sterimol/B3: 4.25625
Sterimol/B4: 8.67811	Sterimol/L: 13.7663

Surface and Volume Properties
Accessible surface: 505.884	Positive charged surface: 299.268	Negative charged surface: 206.616	Volume: 258.25
Hydrophobic surface: 390.233	Hydrophilic surface: 115.651

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.