MMsINC Database Search


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MMsINC code: MMs02863470

Type: Neutral
Formula: C₉H₁₁NO₂

SMILES:

O=[N+]([O-])C(Cc1ccccc1)C

InChI:

InChI=1/C9H11NO2/c1-8(10(11)12)7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.9097 kcal/mol

Physical Properties
Molecular Weight: 165.192 g/mol	logS: -2.50783	SlogP: 1.89427	Reactive groups: 1

Topological Properties
Globularity: 0.11272	Sterimol/B1: 3.14467	Sterimol/B2: 3.36921	Sterimol/B3: 3.71551
Sterimol/B4: 4.38351	Sterimol/L: 11.0831

Surface and Volume Properties
Accessible surface: 355.976	Positive charged surface: 182.305	Negative charged surface: 173.671	Volume: 162.875
Hydrophobic surface: 269.715	Hydrophilic surface: 86.261

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.