MMsINC Database Search


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MMsINC code: MMs02311869

Type: Neutral
Formula: C₁₂H₁₇NO₃

SMILES:

O(C(=O)CCc1ccc(NCCO)cc1)C

InChI:

InChI=1/C12H17NO3/c1-16-12(15)7-4-10-2-5-11(6-3-10)13-8-9-14/h2-3,5-6,13-14H,4,7-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.7269 kcal/mol

Physical Properties
Molecular Weight: 223.272 g/mol	logS: -1.30392	SlogP: 1.19637	Reactive groups: 1

Topological Properties
Globularity: 0.0335337	Sterimol/B1: 2.3656	Sterimol/B2: 2.89387	Sterimol/B3: 3.78958
Sterimol/B4: 4.33655	Sterimol/L: 17.2171

Surface and Volume Properties
Accessible surface: 484.523	Positive charged surface: 361.418	Negative charged surface: 123.105	Volume: 225.75
Hydrophobic surface: 368.694	Hydrophilic surface: 115.829

Pharmacophoric Properties
Hydrogen bond donors: 2	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.