MMsINC Database Search


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MMsINC code: MMs00021429

Type: Neutral
Formula: C₁₁H₁₃NO₃

SMILES:

O(C(=O)CNC(=O)c1ccccc1)CC

InChI:

InChI=1/C11H13NO3/c1-2-15-10(13)8-12-11(14)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.4991 kcal/mol

Physical Properties
Molecular Weight: 207.229 g/mol	logS: -2.26639	SlogP: 0.9795	Reactive groups: 1

Topological Properties
Globularity: 0.0108131	Sterimol/B1: 2.37549	Sterimol/B2: 2.37601	Sterimol/B3: 4.06539
Sterimol/B4: 4.16324	Sterimol/L: 15.6756

Surface and Volume Properties
Accessible surface: 446.601	Positive charged surface: 278.561	Negative charged surface: 168.039	Volume: 201.25
Hydrophobic surface: 331.11	Hydrophilic surface: 115.491

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.