MMsINC Database Search


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MMsINC code: MMs02673443

Type: Neutral
Formula: C₁₀H₁₃NO₃

SMILES:

O(C)c1ccccc1NC(OCC)=O

InChI:

InChI=1/C10H13NO3/c1-3-14-10(12)11-8-6-4-5-7-9(8)13-2/h4-7H,3H2,1-2H3,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.767 kcal/mol

Physical Properties
Molecular Weight: 195.218 g/mol	logS: -2.04138	SlogP: 2.2636	Reactive groups: 0

Topological Properties
Globularity: 0.0256233	Sterimol/B1: 2.55691	Sterimol/B2: 2.81487	Sterimol/B3: 4.28265
Sterimol/B4: 5.66225	Sterimol/L: 13.1417

Surface and Volume Properties
Accessible surface: 427.149	Positive charged surface: 310.002	Negative charged surface: 117.147	Volume: 191.625
Hydrophobic surface: 340.773	Hydrophilic surface: 86.376

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.