MMsINC Database Search


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MMsINC code: MMs00526461

Type: Neutral
Formula: C₁₀H₁₁NO₃

SMILES:

O=Cc1cc([N+](=O)[O-])c(cc1)C(C)C

InChI:

InChI=1/C10H11NO3/c1-7(2)9-4-3-8(6-12)5-10(9)11(13)14/h3-7H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.7363 kcal/mol

Physical Properties
Molecular Weight: 193.202 g/mol	logS: -3.37213	SlogP: 2.5307	Reactive groups: 1

Topological Properties
Globularity: 0.137548	Sterimol/B1: 2.31049	Sterimol/B2: 3.55666	Sterimol/B3: 4.90265
Sterimol/B4: 5.49519	Sterimol/L: 11.1145

Surface and Volume Properties
Accessible surface: 380.184	Positive charged surface: 201.714	Negative charged surface: 178.47	Volume: 182.75
Hydrophobic surface: 207.972	Hydrophilic surface: 172.212

Pharmacophoric Properties
Hydrogen bond donors: 0	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.