MMsINC Database Search


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MMsINC code: MMs00760313

Type: Neutral
Formula: C₁₇H₁₆O₃

SMILES:

O(C)c1ccccc1\C=C\C(=O)c1cc(ccc1O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.3425 kcal/mol

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

Topological Properties
Globularity: 0.00685143	Sterimol/B1: 2.33259	Sterimol/B2: 2.50408	Sterimol/B3: 2.76264
Sterimol/B4: 7.27628	Sterimol/L: 15.0051

Surface and Volume Properties
Accessible surface: 524.737	Positive charged surface: 317.674	Negative charged surface: 207.063	Volume: 268.125
Hydrophobic surface: 449.546	Hydrophilic surface: 75.191

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.