MMsINC Database Search


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MMsINC code: MMs01483960

Type: Neutral
Formula: C₁₂H₁₅NO₄

SMILES:

Oc1ccccc1C(OCC(=O)NC(C)C)=O

InChI:

InChI=1/C12H15NO4/c1-8(2)13-11(15)7-17-12(16)9-5-3-4-6-10(9)14/h3-6,8,14H,7H2,1-2H3,(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.5356 kcal/mol

Physical Properties
Molecular Weight: 237.255 g/mol	logS: -2.23165	SlogP: 1.0736	Reactive groups: 0

Topological Properties
Globularity: 0.0313719	Sterimol/B1: 2.14737	Sterimol/B2: 3.46194	Sterimol/B3: 4.42636
Sterimol/B4: 4.99466	Sterimol/L: 15.6549

Surface and Volume Properties
Accessible surface: 481.984	Positive charged surface: 313.881	Negative charged surface: 168.103	Volume: 226.875
Hydrophobic surface: 317.399	Hydrophilic surface: 164.585

Pharmacophoric Properties
Hydrogen bond donors: 2	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.