MMsINC Database Search


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MMsINC code: MMs00283143

Type: Neutral
Formula: C₁₅H₁₁NO₅

SMILES:

O(C(=O)c1cc(C)c([N+](=O)[O-])cc1)c1ccc(cc1)C=O

InChI:

InChI=1/C15H11NO5/c1-10-8-12(4-7-14(10)16(19)20)15(18)21-13-5-2-11(9-17)3-6-13/h2-9H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.458 kcal/mol

Physical Properties
Molecular Weight: 285.255 g/mol	logS: -4.45575	SlogP: 2.93492	Reactive groups: 1

Topological Properties
Globularity: 0.0486852	Sterimol/B1: 2.43516	Sterimol/B2: 3.13927	Sterimol/B3: 3.91755
Sterimol/B4: 5.92812	Sterimol/L: 16.8841

Surface and Volume Properties
Accessible surface: 497.49	Positive charged surface: 242.934	Negative charged surface: 254.556	Volume: 252.5
Hydrophobic surface: 333.861	Hydrophilic surface: 163.629

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.