MMsINC Database Search


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MMsINC code: MMs02500928

Type: Neutral
Formula: C₁₄H₁₃NO₅

SMILES:

o1c2c3c(CCCc3c([N+](=O)[O-])cc2)c1C(OCC)=O

InChI:

InChI=1/C14H13NO5/c1-2-19-14(16)13-9-5-3-4-8-10(15(17)18)6-7-11(20-13)12(8)9/h6-7H,2-5H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.6033 kcal/mol

Physical Properties
Molecular Weight: 275.26 g/mol	logS: -5.21642	SlogP: 3.00634	Reactive groups: 0

Topological Properties
Globularity: 0.0223906	Sterimol/B1: 2.76146	Sterimol/B2: 2.97904	Sterimol/B3: 4.29335
Sterimol/B4: 5.72	Sterimol/L: 15.7058

Surface and Volume Properties
Accessible surface: 480.762	Positive charged surface: 293.85	Negative charged surface: 182.348	Volume: 240
Hydrophobic surface: 335.44	Hydrophilic surface: 145.322

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.