MMsINC Database Search


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MMsINC code: MMs02091867

Type: Neutral
Formula: C₁₇H₁₆O₃

SMILES:

O(C)c1ccc(cc1)\C=C\C(=O)c1cc(ccc1O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.1207 kcal/mol

Physical Properties
Molecular Weight: 268.312 g/mol	logS: -4.12586	SlogP: 3.60532	Reactive groups: 1

Topological Properties
Globularity: 0.00658094	Sterimol/B1: 1.969	Sterimol/B2: 2.42239	Sterimol/B3: 2.50442
Sterimol/B4: 7.58921	Sterimol/L: 16.2343

Surface and Volume Properties
Accessible surface: 528.294	Positive charged surface: 319.586	Negative charged surface: 208.708	Volume: 271.25
Hydrophobic surface: 446.395	Hydrophilic surface: 81.899

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.