MMsINC Database Search


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MMsINC code: MMs02886139

Type: Neutral
Formula: C₁₀H₁₃NO₃

SMILES:

O(C)c1ccccc1CC(N)C(O)=O

InChI:

InChI=1/C10H13NO3/c1-14-9-5-3-2-4-7(9)6-8(11)10(12)13/h2-5,8H,6,11H2,1H3,(H,12,13)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5417 kcal/mol

Physical Properties
Molecular Weight: 195.218 g/mol	logS: -1.15749	SlogP: 0.64957	Reactive groups: 0

Topological Properties
Globularity: 0.0785822	Sterimol/B1: 2.49012	Sterimol/B2: 2.64119	Sterimol/B3: 3.40404
Sterimol/B4: 7.4513	Sterimol/L: 11.7799

Surface and Volume Properties
Accessible surface: 392.293	Positive charged surface: 255.37	Negative charged surface: 136.923	Volume: 187.875
Hydrophobic surface: 262.695	Hydrophilic surface: 129.598

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.