MMsINC Database Search


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MMsINC code: MMs02626463

Type: Neutral
Formula: C₁₂H₁₃NO₃

SMILES:

O(C)c1ccccc1C(=O)N1CCCC1=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.4258 kcal/mol

Physical Properties
Molecular Weight: 219.24 g/mol	logS: -2.09524	SlogP: 1.4578	Reactive groups: 0

Topological Properties
Globularity: 0.0710231	Sterimol/B1: 2.57269	Sterimol/B2: 3.05023	Sterimol/B3: 3.59672
Sterimol/B4: 7.02439	Sterimol/L: 11.7644

Surface and Volume Properties
Accessible surface: 423.23	Positive charged surface: 287.075	Negative charged surface: 136.155	Volume: 208
Hydrophobic surface: 342.871	Hydrophilic surface: 80.359

Pharmacophoric Properties
Hydrogen bond donors: 0	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.