MMsINC Database Search


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MMsINC code: MMs01735813

Type: Neutral
Formula: C₁₄H₁₃NO₃

SMILES:

Oc1cc(O)cc(C)c1C(=O)Cc1ncccc1

InChI:

InChI=1/C14H13NO3/c1-9-6-11(16)8-13(18)14(9)12(17)7-10-4-2-3-5-15-10/h2-6,8,16,18H,7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.421 kcal/mol

Physical Properties
Molecular Weight: 243.262 g/mol	logS: -2.16396	SlogP: 2.22659	Reactive groups: 0

Topological Properties
Globularity: 0.0455284	Sterimol/B1: 2.19314	Sterimol/B2: 2.54776	Sterimol/B3: 3.731
Sterimol/B4: 6.63697	Sterimol/L: 14.7917

Surface and Volume Properties
Accessible surface: 464.928	Positive charged surface: 290.139	Negative charged surface: 174.789	Volume: 232
Hydrophobic surface: 342.728	Hydrophilic surface: 122.2

Pharmacophoric Properties
Hydrogen bond donors: 2	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.