MMsINC Database Search


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MMsINC code: MMs02673779

Type: Neutral
Formula: C₁₄H₁₃NO₃

SMILES:

O(C)c1ccccc1NC(Oc1ccccc1)=O

InChI:

InChI=1/C14H13NO3/c1-17-13-10-6-5-9-12(13)15-14(16)18-11-7-3-2-4-8-11/h2-10H,1H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4162 kcal/mol

Physical Properties
Molecular Weight: 243.262 g/mol	logS: -3.4465	SlogP: 3.3061	Reactive groups: 0

Topological Properties
Globularity: 0.0641131	Sterimol/B1: 2.5718	Sterimol/B2: 3.85891	Sterimol/B3: 3.8993
Sterimol/B4: 7.06469	Sterimol/L: 14.6004

Surface and Volume Properties
Accessible surface: 481.577	Positive charged surface: 304.876	Negative charged surface: 176.701	Volume: 232.75
Hydrophobic surface: 425.564	Hydrophilic surface: 56.013

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.