MMsINC Database Search


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MMsINC code: MMs01591704

Type: Neutral
Formula: C₁₇H₁₆O₃

SMILES:

O(C)c1ccc(OC)cc1C(=O)\C=C\c1ccccc1

InChI:

InChI=1/C17H16O3/c1-19-14-9-11-17(20-2)15(12-14)16(18)10-8-13-6-4-3-5-7-13/h3-12H,1-2H3/b10-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.7263 kcal/mol

Physical Properties
Molecular Weight: 268.312 g/mol	logS: -4.06427	SlogP: 3.5999	Reactive groups: 1

Topological Properties
Globularity: 0.0057703	Sterimol/B1: 2.37447	Sterimol/B2: 2.37776	Sterimol/B3: 2.56711
Sterimol/B4: 9.3476	Sterimol/L: 14.6621

Surface and Volume Properties
Accessible surface: 525.322	Positive charged surface: 340.289	Negative charged surface: 185.033	Volume: 269.875
Hydrophobic surface: 480.988	Hydrophilic surface: 44.334

Pharmacophoric Properties
Hydrogen bond donors: 0	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.