MMsINC Database Search


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MMsINC code: MMs03517943

Type: Neutral
Formula: C₁₇H₁₄O₂

SMILES:

Oc1ccccc1C(=O)\C=C/C=C/c1ccccc1

InChI:

InChI=1/C17H14O2/c18-16(15-11-5-7-13-17(15)19)12-6-4-10-14-8-2-1-3-9-14/h1-13,19H/b10-4+,12-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.006 kcal/mol

Physical Properties
Molecular Weight: 250.297 g/mol	logS: -4.73428	SlogP: 3.8445	Reactive groups: 1

Topological Properties
Globularity: 0.0028918	Sterimol/B1: 2.20913	Sterimol/B2: 2.48276	Sterimol/B3: 2.88417
Sterimol/B4: 6.159	Sterimol/L: 16.4653

Surface and Volume Properties
Accessible surface: 490.585	Positive charged surface: 258.293	Negative charged surface: 232.292	Volume: 255
Hydrophobic surface: 434.483	Hydrophilic surface: 56.102

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.