MMsINC Database Search


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MMsINC code: MMs00629607

Type: Neutral
Formula: C₁₅H₁₃NO₅

SMILES:

O(CC(=O)c1cc(OC)ccc1)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C15H13NO5/c1-20-14-4-2-3-11(9-14)15(17)10-21-13-7-5-12(6-8-13)16(18)19/h2-9H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.1626 kcal/mol

Physical Properties
Molecular Weight: 287.271 g/mol	logS: -4.37512	SlogP: 2.8651	Reactive groups: 0

Topological Properties
Globularity: 0.00454018	Sterimol/B1: 2.37393	Sterimol/B2: 2.37759	Sterimol/B3: 3.88863
Sterimol/B4: 4.53743	Sterimol/L: 18.7543

Surface and Volume Properties
Accessible surface: 521.491	Positive charged surface: 277.272	Negative charged surface: 244.219	Volume: 257.875
Hydrophobic surface: 385.787	Hydrophilic surface: 135.704

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.