MMsINC Database Search


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MMsINC code: MMs00110623

Type: Neutral
Formula: C₁₃H₁₂N₂O₅

SMILES:

OC1=C(C(=O)C)C(N(C)C1=O)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C13H12N2O5/c1-7(16)10-11(14(2)13(18)12(10)17)8-3-5-9(6-4-8)15(19)20/h3-6,11,17H,1-2H3/t11-/m0/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0314 kcal/mol

Physical Properties
Molecular Weight: 276.248 g/mol	logS: -2.89229	SlogP: 1.6045	Reactive groups: 1

Topological Properties
Globularity: 0.217163	Sterimol/B1: 2.53291	Sterimol/B2: 3.47426	Sterimol/B3: 3.8878
Sterimol/B4: 7.74577	Sterimol/L: 12.6892

Surface and Volume Properties
Accessible surface: 454.955	Positive charged surface: 240.396	Negative charged surface: 214.559	Volume: 238.75
Hydrophobic surface: 254.596	Hydrophilic surface: 200.359

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00110625
ASINEX-ZINC00291092