MMsINC Database Search


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MMsINC code: MMs00376348

Type: Neutral
Formula: C₁₄H₁₉NO₄

SMILES:

Oc1cc(O)ccc1C(O\C=C\CN(CC)CC)=O

InChI:

InChI=1/C14H19NO4/c1-3-15(4-2)8-5-9-19-14(18)12-7-6-11(16)10-13(12)17/h5-7,9-10,16-17H,3-4,8H2,1-2H3/b9-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.831 kcal/mol

Physical Properties
Molecular Weight: 265.309 g/mol	logS: -1.77606	SlogP: 2.1101	Reactive groups: 0

Topological Properties
Globularity: 0.0775555	Sterimol/B1: 2.03499	Sterimol/B2: 3.41363	Sterimol/B3: 4.72522
Sterimol/B4: 5.46084	Sterimol/L: 16.894

Surface and Volume Properties
Accessible surface: 532.914	Positive charged surface: 361.235	Negative charged surface: 171.678	Volume: 260
Hydrophobic surface: 346.39	Hydrophilic surface: 186.524

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs00376349
ASINEX-ZINC04837750