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MMsINC code: MMs02312629

Type: Neutral
Formula: C₁₂H₁₅NO₃

SMILES:

OC(=O)C(NC(=O)CC)Cc1ccccc1

InChI:

InChI=1/C12H15NO3/c1-2-11(14)13-10(12(15)16)8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3,(H,13,14)(H,15,16)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.5331 kcal/mol

Physical Properties
Molecular Weight: 221.256 g/mol	logS: -1.79745	SlogP: 1.20847	Reactive groups: 0

Topological Properties
Globularity: 0.156432	Sterimol/B1: 2.47092	Sterimol/B2: 2.77768	Sterimol/B3: 4.14296
Sterimol/B4: 7.89286	Sterimol/L: 11.5574

Surface and Volume Properties
Accessible surface: 448.154	Positive charged surface: 271.734	Negative charged surface: 176.42	Volume: 217.875
Hydrophobic surface: 309.888	Hydrophilic surface: 138.266

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

MMs02312630
NCID-ZINC01677646