MMsINC Database Search


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MMsINC code: MMs03020986

Type: Neutral
Formula: C₈H₉NO₃

SMILES:

Oc1ccc([N+](=O)[O-])cc1CC

InChI:

InChI=1/C8H9NO3/c1-2-6-5-7(9(11)12)3-4-8(6)10/h3-5,10H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.5787 kcal/mol

Physical Properties
Molecular Weight: 167.164 g/mol	logS: -2.48885	SlogP: 1.86277	Reactive groups: 0

Topological Properties
Globularity: 0.0775869	Sterimol/B1: 2.21426	Sterimol/B2: 3.48647	Sterimol/B3: 3.52043
Sterimol/B4: 5.15206	Sterimol/L: 11.0539

Surface and Volume Properties
Accessible surface: 345.481	Positive charged surface: 167.894	Negative charged surface: 177.587	Volume: 153
Hydrophobic surface: 201.982	Hydrophilic surface: 143.499

Pharmacophoric Properties
Hydrogen bond donors: 1	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.