MMsINC Database Search


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MMsINC code: MMs01790991

Type: Neutral
Formula: C₁₂H₁₇NO₃

SMILES:

OC(C(NCCC(O)=O)C)c1ccccc1

InChI:

InChI=1/C12H17NO3/c1-9(13-8-7-11(14)15)12(16)10-5-3-2-4-6-10/h2-6,9,12-13,16H,7-8H2,1H3,(H,14,15)/t9-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.2182 kcal/mol

Physical Properties
Molecular Weight: 223.272 g/mol	logS: -1.12781	SlogP: 1.2683	Reactive groups: 0

Topological Properties
Globularity: 0.0784057	Sterimol/B1: 2.37396	Sterimol/B2: 2.55155	Sterimol/B3: 4.48201
Sterimol/B4: 5.64205	Sterimol/L: 15.3963

Surface and Volume Properties
Accessible surface: 453.709	Positive charged surface: 278.09	Negative charged surface: 175.619	Volume: 222.75
Hydrophobic surface: 289.771	Hydrophilic surface: 163.938

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.