MMsINC Database Search


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MMsINC code: MMs03459670

Type: Neutral
Formula: C₁₀H₁₃NO₃

SMILES:

O(Cc1cc([N+](=O)[O-])ccc1CC)C

InChI:

InChI=1/C10H13NO3/c1-3-8-4-5-10(11(12)13)6-9(8)7-14-2/h4-6H,3,7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.7322 kcal/mol

Physical Properties
Molecular Weight: 195.218 g/mol	logS: -3.28045	SlogP: 2.56997	Reactive groups: 0

Topological Properties
Globularity: 0.0836133	Sterimol/B1: 2.06797	Sterimol/B2: 2.33408	Sterimol/B3: 3.43432
Sterimol/B4: 7.9401	Sterimol/L: 11.2948

Surface and Volume Properties
Accessible surface: 404.867	Positive charged surface: 241.682	Negative charged surface: 163.184	Volume: 190
Hydrophobic surface: 293.212	Hydrophilic surface: 111.655

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.