MMsINC Database Search


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MMsINC code: MMs02402360

Type: Neutral
Formula: C₁₂H₁₃NO₃

SMILES:

O(C)c1ccc(cc1)C1=NC(CC1)C(O)=O

InChI:

InChI=1/C12H13NO3/c1-16-9-4-2-8(3-5-9)10-6-7-11(13-10)12(14)15/h2-5,11H,6-7H2,1H3,(H,14,15)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.0432 kcal/mol

Physical Properties
Molecular Weight: 219.24 g/mol	logS: -2.06331	SlogP: 1.7313	Reactive groups: 0

Topological Properties
Globularity: 0.0294493	Sterimol/B1: 2.71252	Sterimol/B2: 3.22014	Sterimol/B3: 3.42258
Sterimol/B4: 4.38024	Sterimol/L: 15.2918

Surface and Volume Properties
Accessible surface: 443.868	Positive charged surface: 299.633	Negative charged surface: 144.235	Volume: 207.375
Hydrophobic surface: 322.872	Hydrophilic surface: 120.996

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02402361
NCID-ZINC04769585