MMsINC Database Search


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MMsINC code: MMs00254129

Type: Neutral
Formula: C₁₃H₁₅NO₃

SMILES:

O(C)c1c2c(N(C)C(=O)C=C2C)c(OC)cc1

InChI:

InChI=1/C13H15NO3/c1-8-7-11(15)14(2)13-10(17-4)6-5-9(16-3)12(8)13/h5-7H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.953 kcal/mol

Physical Properties
Molecular Weight: 233.267 g/mol	logS: -2.54036	SlogP: 2.0835	Reactive groups: 0

Topological Properties
Globularity: 0.0296627	Sterimol/B1: 2.37718	Sterimol/B2: 2.38455	Sterimol/B3: 3.91802
Sterimol/B4: 6.1206	Sterimol/L: 11.9208

Surface and Volume Properties
Accessible surface: 428.17	Positive charged surface: 334.112	Negative charged surface: 94.0583	Volume: 225.375
Hydrophobic surface: 387.963	Hydrophilic surface: 40.207

Pharmacophoric Properties
Hydrogen bond donors: 0	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.