MMsINC Database Search


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MMsINC code: MMs02300441

Type: Neutral
Formula: C₁₁H₁₃NO₃

SMILES:

OC(=O)CCc1ccc(cc1)C(=O)CN

InChI:

InChI=1/C11H13NO3/c12-7-10(13)9-4-1-8(2-5-9)3-6-11(14)15/h1-2,4-5H,3,6-7,12H2,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.8549 kcal/mol

Physical Properties
Molecular Weight: 207.229 g/mol	logS: -1.29394	SlogP: 0.84517	Reactive groups: 0

Topological Properties
Globularity: 0.0411581	Sterimol/B1: 2.58619	Sterimol/B2: 2.69056	Sterimol/B3: 3.31087
Sterimol/B4: 4.82335	Sterimol/L: 15.2263

Surface and Volume Properties
Accessible surface: 425.206	Positive charged surface: 269.01	Negative charged surface: 156.196	Volume: 200
Hydrophobic surface: 226.215	Hydrophilic surface: 198.991

Pharmacophoric Properties
Hydrogen bond donors: 3	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.