MMsINC Database Search


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MMsINC code: MMs00491853

Type: Neutral
Formula: C₁₅H₁₁NO₅

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.9178 kcal/mol

Physical Properties
Molecular Weight: 285.255 g/mol	logS: -4.60144	SlogP: 3.0166	Reactive groups: 0

Topological Properties
Globularity: 0.0382707	Sterimol/B1: 2.53628	Sterimol/B2: 3.06814	Sterimol/B3: 3.67205
Sterimol/B4: 3.75003	Sterimol/L: 17.96

Surface and Volume Properties
Accessible surface: 505.95	Positive charged surface: 230.54	Negative charged surface: 275.41	Volume: 252.75
Hydrophobic surface: 351.722	Hydrophilic surface: 154.228

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.