MMsINC Database Search


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MMsINC code: MMs02670483

Type: Neutral
Formula: C₁₄H₁₃NO₃

SMILES:

O(C)c1ccc(OC)cc1C(=O)c1ncccc1

InChI:

InChI=1/C14H13NO3/c1-17-10-6-7-13(18-2)11(9-10)14(16)12-5-3-4-8-15-12/h3-9H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.695 kcal/mol

Physical Properties
Molecular Weight: 243.262 g/mol	logS: -2.45323	SlogP: 2.3298	Reactive groups: 0

Topological Properties
Globularity: 0.0116345	Sterimol/B1: 2.34459	Sterimol/B2: 2.44824	Sterimol/B3: 2.57094
Sterimol/B4: 9.34016	Sterimol/L: 12.2823

Surface and Volume Properties
Accessible surface: 470.33	Positive charged surface: 341.731	Negative charged surface: 128.599	Volume: 233.5
Hydrophobic surface: 416.652	Hydrophilic surface: 53.678

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.