MMsINC Database Search


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MMsINC code: MMs00696963

Type: Neutral
Formula: C₁₆H₂₃NO₄

SMILES:

O(CC)c1c(OCC)cc(cc1OCC)C(=O)NCC=C

InChI:

InChI=1/C16H23NO4/c1-5-9-17-16(18)12-10-13(19-6-2)15(21-8-4)14(11-12)20-7-3/h5,10-11H,1,6-9H2,2-4H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4385 kcal/mol

Physical Properties
Molecular Weight: 293.363 g/mol	logS: -3.16001	SlogP: 2.7985	Reactive groups: 0

Topological Properties
Globularity: 0.0412988	Sterimol/B1: 2.57069	Sterimol/B2: 2.62691	Sterimol/B3: 3.40897
Sterimol/B4: 10.4182	Sterimol/L: 15.7453

Surface and Volume Properties
Accessible surface: 605.799	Positive charged surface: 424.82	Negative charged surface: 180.98	Volume: 302.75
Hydrophobic surface: 420.992	Hydrophilic surface: 184.807

Pharmacophoric Properties
Hydrogen bond donors: 1	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.