MMsINC Database Search


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MMsINC code: MMs02672786

Type: Neutral
Formula: C₁₁H₁₃NO₃

SMILES:

O(C(=O)C(NC(=O)c1ccccc1)C)C

InChI:

InChI=1/C11H13NO3/c1-8(11(14)15-2)12-10(13)9-6-4-3-5-7-9/h3-8H,1-2H3,(H,12,13)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.4218 kcal/mol

Physical Properties
Molecular Weight: 207.229 g/mol	logS: -2.26639	SlogP: 0.9779	Reactive groups: 0

Topological Properties
Globularity: 0.050719	Sterimol/B1: 2.27203	Sterimol/B2: 2.38133	Sterimol/B3: 3.9486
Sterimol/B4: 5.71599	Sterimol/L: 14.5037

Surface and Volume Properties
Accessible surface: 436.174	Positive charged surface: 280.037	Negative charged surface: 156.138	Volume: 202.875
Hydrophobic surface: 345.084	Hydrophilic surface: 91.09

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.