MMsINC Database Search


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MMsINC code: MMs01773605

Type: Neutral
Formula: C₁₄H₁₉NO₃

SMILES:

O(C)c1ccccc1\C=C\C(OCCN(C)C)=O

InChI:

InChI=1/C14H19NO3/c1-15(2)10-11-18-14(16)9-8-12-6-4-5-7-13(12)17-3/h4-9H,10-11H2,1-3H3/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.1417 kcal/mol

Physical Properties
Molecular Weight: 249.31 g/mol	logS: -2.2207	SlogP: 1.8132	Reactive groups: 0

Topological Properties
Globularity: 0.0355454	Sterimol/B1: 2.3856	Sterimol/B2: 4.14907	Sterimol/B3: 4.69776
Sterimol/B4: 5.5876	Sterimol/L: 15.781

Surface and Volume Properties
Accessible surface: 526.673	Positive charged surface: 400.127	Negative charged surface: 126.546	Volume: 258.5
Hydrophobic surface: 481.258	Hydrophilic surface: 45.415

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs01773606
IBS-ZINC01769622