MMsINC Database Search


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MMsINC code: MMs02137740

Type: Neutral
Formula: C₁₃H₁₃NO₃

SMILES:

O(Cc1ccccc1)C1=CNC(=CC1=O)CO

InChI:

InChI=1/C13H13NO3/c15-8-11-6-12(16)13(7-14-11)17-9-10-4-2-1-3-5-10/h1-7,15H,8-9H2,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.9283 kcal/mol

Physical Properties
Molecular Weight: 231.251 g/mol	logS: -2.33338	SlogP: 1.3595	Reactive groups: 1

Topological Properties
Globularity: 0.0604792	Sterimol/B1: 3.61673	Sterimol/B2: 3.62375	Sterimol/B3: 3.72171
Sterimol/B4: 3.91521	Sterimol/L: 15.9898

Surface and Volume Properties
Accessible surface: 465.243	Positive charged surface: 271.526	Negative charged surface: 193.717	Volume: 221.875
Hydrophobic surface: 331.007	Hydrophilic surface: 134.236

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.