MMsINC Database Search


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MMsINC code: MMs02215526

Type: Neutral
Formula: C₁₀H₁₁NO₃

SMILES:

O(C(=O)c1ccc(NC=O)cc1)CC

InChI:

InChI=1/C10H11NO3/c1-2-14-10(13)8-3-5-9(6-4-8)11-7-12/h3-7H,2H2,1H3,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.8606 kcal/mol

Physical Properties
Molecular Weight: 193.202 g/mol	logS: -2.19219	SlogP: 1.4316	Reactive groups: 0

Topological Properties
Globularity: 0.0174277	Sterimol/B1: 2.49268	Sterimol/B2: 2.62834	Sterimol/B3: 3.12187
Sterimol/B4: 4.65899	Sterimol/L: 14.6964

Surface and Volume Properties
Accessible surface: 410.63	Positive charged surface: 270.509	Negative charged surface: 140.121	Volume: 184.875
Hydrophobic surface: 265.836	Hydrophilic surface: 144.794

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.