MMsINC Database Search


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MMsINC code: MMs00725864

Type: Neutral
Formula: C₁₁H₁₅NO₄

SMILES:

O(C)c1c(cccc1OC)C(=O)NCCO

InChI:

InChI=1/C11H15NO4/c1-15-9-5-3-4-8(10(9)16-2)11(14)12-6-7-13/h3-5,13H,6-7H2,1-2H3,(H,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5778 kcal/mol

Physical Properties
Molecular Weight: 225.244 g/mol	logS: -1.42923	SlogP: 0.4259	Reactive groups: 0

Topological Properties
Globularity: 0.0297437	Sterimol/B1: 2.34554	Sterimol/B2: 2.92946	Sterimol/B3: 4.32988
Sterimol/B4: 5.64344	Sterimol/L: 14.4285

Surface and Volume Properties
Accessible surface: 453.926	Positive charged surface: 356.617	Negative charged surface: 97.3092	Volume: 215.375
Hydrophobic surface: 360.888	Hydrophilic surface: 93.038

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.