MMsINC Database Search


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MMsINC code: MMs00483474

Type: Neutral
Formula: C₁₁H₁₃NO₃

SMILES:

O(C(=O)C(NC=O)Cc1ccccc1)C

InChI:

InChI=1/C11H13NO3/c1-15-11(14)10(12-8-13)7-9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3,(H,12,13)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.2794 kcal/mol

Physical Properties
Molecular Weight: 207.229 g/mol	logS: -1.89693	SlogP: 0.51667	Reactive groups: 0

Topological Properties
Globularity: 0.0666466	Sterimol/B1: 2.92248	Sterimol/B2: 3.04121	Sterimol/B3: 3.21445
Sterimol/B4: 6.01359	Sterimol/L: 13.024

Surface and Volume Properties
Accessible surface: 419.272	Positive charged surface: 287.639	Negative charged surface: 131.632	Volume: 201.25
Hydrophobic surface: 327.848	Hydrophilic surface: 91.424

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.