MMsINC Database Search


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MMsINC code: MMs02376601

Type: Neutral
Formula: C₁₂H₁₃NO₃

SMILES:

O(C)c1ccc(cc1)CN1C(=O)CCC1=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.322 kcal/mol

Physical Properties
Molecular Weight: 219.24 g/mol	logS: -1.77539	SlogP: 1.6106	Reactive groups: 0

Topological Properties
Globularity: 0.121429	Sterimol/B1: 2.99764	Sterimol/B2: 3.14388	Sterimol/B3: 4.57117
Sterimol/B4: 4.74339	Sterimol/L: 13.4155

Surface and Volume Properties
Accessible surface: 429.903	Positive charged surface: 287.152	Negative charged surface: 142.751	Volume: 209.25
Hydrophobic surface: 338.849	Hydrophilic surface: 91.054

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.