MMsINC Database Search


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MMsINC code: MMs01975612

Type: Neutral
Formula: C₁₈H₁₉NO₃

SMILES:

O(C)c1cc(OC)ccc1\C=C\C(=O)NCc1ccccc1

InChI:

InChI=1/C18H19NO3/c1-21-16-10-8-15(17(12-16)22-2)9-11-18(20)19-13-14-6-4-3-5-7-14/h3-12H,13H2,1-2H3,(H,19,20)/b11-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.2608 kcal/mol

Physical Properties
Molecular Weight: 297.354 g/mol	logS: -3.90549	SlogP: 3.2998	Reactive groups: 0

Topological Properties
Globularity: 0.0318066	Sterimol/B1: 1.969	Sterimol/B2: 3.61606	Sterimol/B3: 3.61915
Sterimol/B4: 8.78969	Sterimol/L: 17.5986

Surface and Volume Properties
Accessible surface: 590.557	Positive charged surface: 397.733	Negative charged surface: 192.824	Volume: 298.875
Hydrophobic surface: 520.04	Hydrophilic surface: 70.517

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.