MMsINC Database Search


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MMsINC code: MMs02376602

Type: Neutral
Formula: C₉H₉NO₄

SMILES:

Oc1ccc(cc1[N+](=O)[O-])C(=O)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.7948 kcal/mol

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

Topological Properties
Globularity: 0.0202322	Sterimol/B1: 2.3931	Sterimol/B2: 2.44109	Sterimol/B3: 4.23661
Sterimol/B4: 4.56452	Sterimol/L: 12.5922

Surface and Volume Properties
Accessible surface: 376.032	Positive charged surface: 194.785	Negative charged surface: 181.248	Volume: 171.125
Hydrophobic surface: 202.919	Hydrophilic surface: 173.113

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.