MMsINC Database Search


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MMsINC code: MMs00692133

Type: Neutral
Formula: C₁₅H₁₃NO₄

SMILES:

O(C(=O)c1ccc([N+](=O)[O-])cc1)c1cccc(C)c1C

InChI:

InChI=1/C15H13NO4/c1-10-4-3-5-14(11(10)2)20-15(17)12-6-8-13(9-7-12)16(18)19/h3-9H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.0535 kcal/mol

Physical Properties
Molecular Weight: 271.272 g/mol	logS: -4.92356	SlogP: 3.43084	Reactive groups: 0

Topological Properties
Globularity: 0.0736545	Sterimol/B1: 2.3624	Sterimol/B2: 3.73646	Sterimol/B3: 3.77322
Sterimol/B4: 6.09989	Sterimol/L: 15.7041

Surface and Volume Properties
Accessible surface: 488.352	Positive charged surface: 233.357	Negative charged surface: 254.995	Volume: 249.625
Hydrophobic surface: 382.317	Hydrophilic surface: 106.035

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.