MMsINC Database Search


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MMsINC code: MMs00044724

Type: Neutral
Formula: C₉H₉NO₄

SMILES:

Oc1cc([N+](=O)[O-])ccc1C(=O)CC

InChI:

InChI=1/C9H9NO4/c1-2-8(11)7-4-3-6(10(13)14)5-9(7)12/h3-5,12H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3624 kcal/mol

Physical Properties
Molecular Weight: 195.174 g/mol	logS: -2.3272	SlogP: 1.8931	Reactive groups: 0

Topological Properties
Globularity: 0.0203525	Sterimol/B1: 2.41021	Sterimol/B2: 2.44166	Sterimol/B3: 3.67047
Sterimol/B4: 4.49023	Sterimol/L: 12.8159

Surface and Volume Properties
Accessible surface: 377.001	Positive charged surface: 194.611	Negative charged surface: 182.391	Volume: 171.125
Hydrophobic surface: 203.161	Hydrophilic surface: 173.84

Pharmacophoric Properties
Hydrogen bond donors: 1	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.