MMsINC Database Search


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MMsINC code: MMs01698340

Type: Neutral
Formula: C₁₇H₁₆O₂

SMILES:

Oc1cc(ccc1)C(=O)\C=C\c1cc(ccc1C)C

InChI:

InChI=1/C17H16O2/c1-12-6-7-13(2)14(10-12)8-9-17(19)15-4-3-5-16(18)11-15/h3-11,18H,1-2H3/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.4866 kcal/mol

Physical Properties
Molecular Weight: 252.313 g/mol	logS: -4.5494	SlogP: 3.90514	Reactive groups: 1

Topological Properties
Globularity: 0.00766042	Sterimol/B1: 1.969	Sterimol/B2: 2.51503	Sterimol/B3: 2.56243
Sterimol/B4: 7.75345	Sterimol/L: 15.2861

Surface and Volume Properties
Accessible surface: 511.35	Positive charged surface: 275.592	Negative charged surface: 235.758	Volume: 260
Hydrophobic surface: 425.105	Hydrophilic surface: 86.245

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.