MMsINC Database Search


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MMsINC code: MMs02546928

Type: Neutral
Formula: C₁₂H₁₇NO₄

SMILES:

O(Cc1ccccc1)C(=O)NC(CCO)CO

InChI:

InChI=1/C12H17NO4/c14-7-6-11(8-15)13-12(16)17-9-10-4-2-1-3-5-10/h1-5,11,14-15H,6-9H2,(H,13,16)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.5394 kcal/mol

Physical Properties
Molecular Weight: 239.271 g/mol	logS: -1.40452	SlogP: 0.9225	Reactive groups: 0

Topological Properties
Globularity: 0.0659143	Sterimol/B1: 2.22473	Sterimol/B2: 4.33118	Sterimol/B3: 4.49402
Sterimol/B4: 4.91408	Sterimol/L: 14.3849

Surface and Volume Properties
Accessible surface: 498.138	Positive charged surface: 341.407	Negative charged surface: 156.73	Volume: 229.5
Hydrophobic surface: 344.451	Hydrophilic surface: 153.687

Pharmacophoric Properties
Hydrogen bond donors: 3	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.