MMsINC Database Search


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MMsINC code: MMs01073018

Type: Neutral
Formula: C₁₉H₂₁NO₅

SMILES:

O1CCCC1CN1C(C)=C(C(OC)=O)\C(=C/c2ccc(O)cc2)\C1=O

InChI:

InChI=1/C19H21NO5/c1-12-17(19(23)24-2)16(10-13-5-7-14(21)8-6-13)18(22)20(12)11-15-4-3-9-25-15/h5-8,10,15,21H,3-4,9,11H2,1-2H3/b16-10-/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.828 kcal/mol

Physical Properties
Molecular Weight: 343.379 g/mol	logS: -3.41883	SlogP: 2.2438	Reactive groups: 0

Topological Properties
Globularity: 0.110238	Sterimol/B1: 2.69674	Sterimol/B2: 3.90615	Sterimol/B3: 4.81896
Sterimol/B4: 9.47033	Sterimol/L: 13.7626

Surface and Volume Properties
Accessible surface: 603.44	Positive charged surface: 439.408	Negative charged surface: 164.032	Volume: 326.625
Hydrophobic surface: 501.807	Hydrophilic surface: 101.633

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.