MMsINC Database Search


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MMsINC code: MMs01724751

Type: Neutral
Formula: C₁₂H₁₇NO₃

SMILES:

O(C)c1cc(ccc1O)C(=O)N(CC)CC

InChI:

InChI=1/C12H17NO3/c1-4-13(5-2)12(15)9-6-7-10(14)11(8-9)16-3/h6-8,14H,4-5H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.181 kcal/mol

Physical Properties
Molecular Weight: 223.272 g/mol	logS: -1.76787	SlogP: 1.8828	Reactive groups: 0

Topological Properties
Globularity: 0.0775569	Sterimol/B1: 2.53434	Sterimol/B2: 3.67673	Sterimol/B3: 4.05273
Sterimol/B4: 5.48755	Sterimol/L: 12.817

Surface and Volume Properties
Accessible surface: 427.114	Positive charged surface: 301.435	Negative charged surface: 125.679	Volume: 223.5
Hydrophobic surface: 303.927	Hydrophilic surface: 123.187

Pharmacophoric Properties
Hydrogen bond donors: 1	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.