MMsINC Database Search


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MMsINC code: MMs02338215

Type: Neutral
Formula: C₁₂H₁₅NO₄

SMILES:

O1c2c(OC1)cc1c(C(O)N(CC1)C)c2OC

InChI:

InChI=1/C12H15NO4/c1-13-4-3-7-5-8-10(17-6-16-8)11(15-2)9(7)12(13)14/h5,12,14H,3-4,6H2,1-2H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7828 kcal/mol

Physical Properties
Molecular Weight: 237.255 g/mol	logS: -1.12387	SlogP: 0.99817	Reactive groups: 0

Topological Properties
Globularity: 0.0705569	Sterimol/B1: 2.72648	Sterimol/B2: 3.31673	Sterimol/B3: 4.95606
Sterimol/B4: 5.02606	Sterimol/L: 12.9599

Surface and Volume Properties
Accessible surface: 424.898	Positive charged surface: 347.78	Negative charged surface: 77.118	Volume: 217.875
Hydrophobic surface: 333.767	Hydrophilic surface: 91.131

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.