MMsINC Database Search


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MMsINC code: MMs02764792

Type: Neutral
Formula: C₁₂H₁₅NO₃

SMILES:

OC(=O)c1ccccc1NC(=O)C(CC)C

InChI:

InChI=1/C12H15NO3/c1-3-8(2)11(14)13-10-7-5-4-6-9(10)12(15)16/h4-8H,3H2,1-2H3,(H,13,14)(H,15,16)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.8701 kcal/mol

Physical Properties
Molecular Weight: 221.256 g/mol	logS: -2.48249	SlogP: 2.3694	Reactive groups: 0

Topological Properties
Globularity: 0.0604174	Sterimol/B1: 2.53293	Sterimol/B2: 4.0011	Sterimol/B3: 4.75351
Sterimol/B4: 5.0162	Sterimol/L: 13.3398

Surface and Volume Properties
Accessible surface: 440.338	Positive charged surface: 274.196	Negative charged surface: 166.142	Volume: 215.625
Hydrophobic surface: 288.282	Hydrophilic surface: 152.056

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

MMs02764793
PUBCHEM-ZINC01074955