MMsINC Database Search


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MMsINC code: MMs01975982

Type: Neutral
Formula: C₁₉H₂₁NO₅

SMILES:

O(C(=O)C1CCCCC1)c1ccc(cc1OC)\C=C(/C#N)\C(OC)=O

InChI:

InChI=1/C19H21NO5/c1-23-17-11-13(10-15(12-20)18(21)24-2)8-9-16(17)25-19(22)14-6-4-3-5-7-14/h8-11,14H,3-7H2,1-2H3/b15-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.6778 kcal/mol

Physical Properties
Molecular Weight: 343.379 g/mol	logS: -4.91045	SlogP: 3.26088	Reactive groups: 0

Topological Properties
Globularity: 0.0362274	Sterimol/B1: 2.20351	Sterimol/B2: 3.39839	Sterimol/B3: 3.87095
Sterimol/B4: 7.34219	Sterimol/L: 19.8759

Surface and Volume Properties
Accessible surface: 617.935	Positive charged surface: 445.574	Negative charged surface: 172.361	Volume: 329.375
Hydrophobic surface: 490.682	Hydrophilic surface: 127.253

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.