MMsINC Database Search


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MMsINC code: MMs02252044

Type: Neutral
Formula: C₁₂H₁₇NO₃

SMILES:

O(C)c1c(OC)cc(NCC=C)cc1OC

InChI:

InChI=1/C12H17NO3/c1-5-6-13-9-7-10(14-2)12(16-4)11(8-9)15-3/h5,7-8,13H,1,6H2,2-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6974 kcal/mol

Physical Properties
Molecular Weight: 223.272 g/mol	logS: -1.82871	SlogP: 2.3103	Reactive groups: 0

Topological Properties
Globularity: 0.0446437	Sterimol/B1: 2.10524	Sterimol/B2: 2.27215	Sterimol/B3: 3.15748
Sterimol/B4: 9.32116	Sterimol/L: 14.3046

Surface and Volume Properties
Accessible surface: 475.874	Positive charged surface: 381.711	Negative charged surface: 94.1627	Volume: 231.25
Hydrophobic surface: 381.266	Hydrophilic surface: 94.608

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.