MMsINC Database Search


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MMsINC code: MMs02302723

Type: Neutral
Formula: C₈H₉NO₃

SMILES:

Oc1cc(cc(C)c1[N+](=O)[O-])C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.6831 kcal/mol

Physical Properties
Molecular Weight: 167.164 g/mol	logS: -2.44755	SlogP: 1.91724	Reactive groups: 0

Topological Properties
Globularity: 0.0611058	Sterimol/B1: 2.74865	Sterimol/B2: 2.97827	Sterimol/B3: 3.95647
Sterimol/B4: 4.9566	Sterimol/L: 10.0709

Surface and Volume Properties
Accessible surface: 349.182	Positive charged surface: 173.549	Negative charged surface: 175.633	Volume: 153
Hydrophobic surface: 228.978	Hydrophilic surface: 120.204

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.