MMsINC Database Search


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MMsINC code: MMs02354223

Type: Neutral
Formula: C₁₁H₁₃NO₃

SMILES:

OC(=O)CN(Cc1ccccc1)C(=O)C

InChI:

InChI=1/C11H13NO3/c1-9(13)12(8-11(14)15)7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.2167 kcal/mol

Physical Properties
Molecular Weight: 207.229 g/mol	logS: -1.42822	SlogP: 1.3861	Reactive groups: 0

Topological Properties
Globularity: 0.130256	Sterimol/B1: 2.34925	Sterimol/B2: 2.51308	Sterimol/B3: 4.51951
Sterimol/B4: 5.80172	Sterimol/L: 12.2237

Surface and Volume Properties
Accessible surface: 412.713	Positive charged surface: 237.992	Negative charged surface: 174.721	Volume: 200.5
Hydrophobic surface: 282.904	Hydrophilic surface: 129.809

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

MMs02354224
NCID-ZINC01731343