MMsINC Database Search


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MMsINC code: MMs00086629

Type: Neutral
Formula: C₁₈H₁₇NO₄

SMILES:

O1c2cc(ccc2OC1)\C=C\C(=O)Nc1ccccc1OCC

InChI:

InChI=1/C18H17NO4/c1-2-21-15-6-4-3-5-14(15)19-18(20)10-8-13-7-9-16-17(11-13)23-12-22-16/h3-11H,2,12H2,1H3,(H,19,20)/b10-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.0264 kcal/mol

Physical Properties
Molecular Weight: 311.337 g/mol	logS: -4.19338	SlogP: 3.4659	Reactive groups: 0

Topological Properties
Globularity: 0.0115906	Sterimol/B1: 1.99758	Sterimol/B2: 2.35117	Sterimol/B3: 2.85555
Sterimol/B4: 8.85573	Sterimol/L: 17.8889

Surface and Volume Properties
Accessible surface: 579.597	Positive charged surface: 367.325	Negative charged surface: 212.272	Volume: 297.125
Hydrophobic surface: 454.95	Hydrophilic surface: 124.647

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.