MMsINC Database Search


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MMsINC code: MMs00617001

Type: Neutral
Formula: C₁₅H₁₄N₂O₅

SMILES:

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

InChI:

InChI=1/C15H14N2O5/c1-3-8-16-13(12(9(2)18)14(19)15(16)20)10-4-6-11(7-5-10)17(21)22/h3-7,13,19H,1,8H2,2H3/t13-/m0/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.4181 kcal/mol

Physical Properties
Molecular Weight: 302.286 g/mol	logS: -3.38852	SlogP: 2.1607	Reactive groups: 1

Topological Properties
Globularity: 0.236847	Sterimol/B1: 2.54939	Sterimol/B2: 2.9506	Sterimol/B3: 4.35003
Sterimol/B4: 8.4225	Sterimol/L: 12.5777

Surface and Volume Properties
Accessible surface: 476.321	Positive charged surface: 246.155	Negative charged surface: 230.166	Volume: 266.125
Hydrophobic surface: 236.384	Hydrophilic surface: 239.937

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

MMs00617002
CHEMBRIDGE-ZINC00444124