MMsINC Database Search


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MMsINC code: MMs00093739

Type: Neutral
Formula: C₁₂H₁₃NO₃

SMILES:

O=C1N(CCC1)c1ccc(cc1)C(OC)=O

InChI:

InChI=1/C12H13NO3/c1-16-12(15)9-4-6-10(7-5-9)13-8-2-3-11(13)14/h4-7H,2-3,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.1961 kcal/mol

Physical Properties
Molecular Weight: 219.24 g/mol	logS: -2.09524	SlogP: 1.6	Reactive groups: 0

Topological Properties
Globularity: 0.0188819	Sterimol/B1: 2.69927	Sterimol/B2: 2.85414	Sterimol/B3: 3.64479
Sterimol/B4: 4.35337	Sterimol/L: 14.4255

Surface and Volume Properties
Accessible surface: 431.254	Positive charged surface: 297.763	Negative charged surface: 133.491	Volume: 210.25
Hydrophobic surface: 356.207	Hydrophilic surface: 75.047

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.