MMsINC Database Search


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MMsINC code: MMs00627761

Type: Neutral
Formula: C₁₈H₁₉NO₄

SMILES:

O(C)c1ccccc1\C=C\C(=O)Nc1cc(OC)ccc1OC

InChI:

InChI=1/C18H19NO4/c1-21-14-9-10-17(23-3)15(12-14)19-18(20)11-8-13-6-4-5-7-16(13)22-2/h4-12H,1-3H3,(H,19,20)/b11-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.721 kcal/mol

Physical Properties
Molecular Weight: 313.353 g/mol	logS: -4.01183	SlogP: 3.3643	Reactive groups: 0

Topological Properties
Globularity: 0.0164881	Sterimol/B1: 2.32506	Sterimol/B2: 2.55718	Sterimol/B3: 3.47807
Sterimol/B4: 9.13467	Sterimol/L: 16.3557

Surface and Volume Properties
Accessible surface: 595.207	Positive charged surface: 429.261	Negative charged surface: 165.946	Volume: 303.5
Hydrophobic surface: 532.739	Hydrophilic surface: 62.468

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.