MMsINC Database Search


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MMsINC code: MMs02677353

Type: Neutral
Formula: C₁₂H₁₇NO₃

SMILES:

O(CC(=O)NC(CC)CO)c1ccccc1

InChI:

InChI=1/C12H17NO3/c1-2-10(8-14)13-12(15)9-16-11-6-4-3-5-7-11/h3-7,10,14H,2,8-9H2,1H3,(H,13,15)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1762 kcal/mol

Physical Properties
Molecular Weight: 223.272 g/mol	logS: -1.93427	SlogP: 0.9525	Reactive groups: 0

Topological Properties
Globularity: 0.0460395	Sterimol/B1: 2.10983	Sterimol/B2: 2.30401	Sterimol/B3: 3.73292
Sterimol/B4: 6.04732	Sterimol/L: 14.6555

Surface and Volume Properties
Accessible surface: 470.825	Positive charged surface: 323.768	Negative charged surface: 147.057	Volume: 224.5
Hydrophobic surface: 365.109	Hydrophilic surface: 105.716

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.