MMsINC Database Search


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MMsINC code: MMs01593160

Type: Neutral
Formula: C₁₇H₁₆O₂

SMILES:

Oc1cc(ccc1)C(=O)\C=C\c1ccc(cc1)CC

InChI:

InChI=1/C17H16O2/c1-2-13-6-8-14(9-7-13)10-11-17(19)15-4-3-5-16(18)12-15/h3-12,18H,2H2,1H3/b11-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0579 kcal/mol

Physical Properties
Molecular Weight: 252.313 g/mol	logS: -4.5907	SlogP: 3.85067	Reactive groups: 1

Topological Properties
Globularity: 0.0155359	Sterimol/B1: 2.06071	Sterimol/B2: 3.46718	Sterimol/B3: 3.54236
Sterimol/B4: 5.29094	Sterimol/L: 17.35

Surface and Volume Properties
Accessible surface: 515.865	Positive charged surface: 281.229	Negative charged surface: 234.636	Volume: 262
Hydrophobic surface: 406.349	Hydrophilic surface: 109.516

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.