MMsINC Database Search


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MMsINC code: MMs02350038

Type: Neutral
Formula: C₁₄H₁₃NO₃

SMILES:

OC(Cc1ccc([N+](=O)[O-])cc1)c1ccccc1

InChI:

InChI=1/C14H13NO3/c16-14(12-4-2-1-3-5-12)10-11-6-8-13(9-7-11)15(17)18/h1-9,14,16H,10H2/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9451 kcal/mol

Physical Properties
Molecular Weight: 243.262 g/mol	logS: -3.7755	SlogP: 2.96637	Reactive groups: 0

Topological Properties
Globularity: 0.0283462	Sterimol/B1: 2.69758	Sterimol/B2: 3.28376	Sterimol/B3: 3.5851
Sterimol/B4: 3.79313	Sterimol/L: 15.6034

Surface and Volume Properties
Accessible surface: 460.591	Positive charged surface: 211.085	Negative charged surface: 249.506	Volume: 231.375
Hydrophobic surface: 345.927	Hydrophilic surface: 114.664

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.